2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride

C186H309ClF21N10O50P3 — CID 161184345

IUPAC2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride
SMILESCC(CO)(CO)NC(=O)OC(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCCOc1ccc(CCC(C)(COCOC)NC(=O)OC(C)(C)C)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C(F)(F)F.COCOCC(C)(C=O)NC(=O)OC(C)(C)C.COCOCC(C)(CCc1ccc(O)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C.COCOCC(C)(CO)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C28H45F3NO6P.C26H40F3NO5.C26H42F3NO5.C20H33F3NO6P.C19H28F3NO5.C18H29F3NO6P.C18H28F3NO3.C11H23NO5.C11H21NO5.C9H19NO4.ClH/c1-9-10-11-12-17-34-24-14-13-22(18-23(24)28(29,30)31)15-16-27(19-35-21(2)32-27)20-36-39(33,37-25(3,4)5)38-26(6,7)8;1-7-8-9-10-15-32-21-12-11-19(16-20(21)26(27,28)29)13-14-25(17-33-24(5,6)34-18-25)30-22(31)35-23(2,3)4;1-7-8-9-10-11-16-34-22-13-12-20(17-21(22)26(27,28)29)14-15-25(5,18-33-19-32-6)30-23(31)35-24(2,3)4;1-2-3-4-5-6-7-12-29-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-30-31(26,27)28;1-17(2,3)28-16(25)23-18(4,11-27-12-26-5)9-8-13-6-7-15(24)14(10-13)19(20,21)22;1-2-3-4-5-10-27-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-28-29(24,25)26;1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24;2*1-10(2,3)17-9(14)12-11(4,6-13)7-16-8-15-5;1-8(2,3)14-7(13)10-9(4,5-11)6-12;/h13-14,18H,9-12,15-17,19-20H2,1-8H3;11-12,16H,7-10,13-15,17-18H2,1-6H3,(H,30,31);12-13,17H,7-11,14-16,18-19H2,1-6H3,(H,30,31);8-9,13,25H,2-7,10-12,14-15,24H2,1H3,(H2,26,27,28);6-7,10,24H,8-9,11-12H2,1-5H3,(H,23,25);6-7,11,23H,2-5,8-10,12-13,22H2,1H3,(H2,24,25,26);6-7,11,23-24H,2-5,8-10,12-13,22H2,1H3;13H,6-8H2,1-5H3,(H,12,14);6H,7-8H2,1-5H3,(H,12,14);11-12H,5-6H2,1-4H3,(H,10,13);1H
InChIKeyWEBLXKFSTYCBQX-UHFFFAOYSA-N
MW4012.87 g/mol
LogP39.82
Rot. Bonds101

About 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride

2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride (PubChem CID 161184345) has the molecular formula C186H309ClF21N10O50P3 and a molecular weight of 4012.87 g/mol. Its IUPAC name is 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride
PubChem CID161184345
Molecular FormulaC186H309ClF21N10O50P3
Molecular Weight4012.87 g/mol
Exact Mass4010.05
IUPAC Name2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride
SMILESCC(CO)(CO)NC(=O)OC(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCCOc1ccc(CCC(C)(COCOC)NC(=O)OC(C)(C)C)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C(F)(F)F.COCOCC(C)(C=O)NC(=O)OC(C)(C)C.COCOCC(C)(CCc1ccc(O)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C.COCOCC(C)(CO)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C28H45F3NO6P.C26H40F3NO5.C26H42F3NO5.C20H33F3NO6P.C19H28F3NO5.C18H29F3NO6P.C18H28F3NO3.C11H23NO5.C11H21NO5.C9H19NO4.ClH/c1-9-10-11-12-17-34-24-14-13-22(18-23(24)28(29,30)31)15-16-27(19-35-21(2)32-27)20-36-39(33,37-25(3,4)5)38-26(6,7)8;1-7-8-9-10-15-32-21-12-11-19(16-20(21)26(27,28)29)13-14-25(17-33-24(5,6)34-18-25)30-22(31)35-23(2,3)4;1-7-8-9-10-11-16-34-22-13-12-20(17-21(22)26(27,28)29)14-15-25(5,18-33-19-32-6)30-23(31)35-24(2,3)4;1-2-3-4-5-6-7-12-29-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-30-31(26,27)28;1-17(2,3)28-16(25)23-18(4,11-27-12-26-5)9-8-13-6-7-15(24)14(10-13)19(20,21)22;1-2-3-4-5-10-27-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-28-29(24,25)26;1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24;2*1-10(2,3)17-9(14)12-11(4,6-13)7-16-8-15-5;1-8(2,3)14-7(13)10-9(4,5-11)6-12;/h13-14,18H,9-12,15-17,19-20H2,1-8H3;11-12,16H,7-10,13-15,17-18H2,1-6H3,(H,30,31);12-13,17H,7-11,14-16,18-19H2,1-6H3,(H,30,31);8-9,13,25H,2-7,10-12,14-15,24H2,1H3,(H2,26,27,28);6-7,10,24H,8-9,11-12H2,1-5H3,(H,23,25);6-7,11,23H,2-5,8-10,12-13,22H2,1H3,(H2,24,25,26);6-7,11,23-24H,2-5,8-10,12-13,22H2,1H3;13H,6-8H2,1-5H3,(H,12,14);6H,7-8H2,1-5H3,(H,12,14);11-12H,5-6H2,1-4H3,(H,10,13);1H
InChIKeyWEBLXKFSTYCBQX-UHFFFAOYSA-N
XLogP39.82
TPSA834.50 Ų
H-Bond Donors21
H-Bond Acceptors50
Rotatable Bonds101
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004012.87
LogP ≤ 539.82
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride with MolForge

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Related Compounds

2-amino-2-(2-fluoroethyl)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-1-ol;[2-amino-2-(2-fluoroethyl)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]butane-1,4-diol;2-amino-2-[2-[4-heptylsulfanyl-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-1-fluoro-5-[4-heptoxy-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate;tert-butyl N-[1-[4-heptoxy-3-(trifluoromethyl)phenyl]-3-(methoxymethoxymethyl)-5-(oxan-2-yloxy)pentan-3-yl]carbamate;tert-butyl N-[4-[4-heptylsulfanyl-3-(trifluoromethyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate;tert-butyl N-[1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(methoxymethoxymethyl)-5-(oxan-2-yloxy)pentan-3-yl]carbamate;tert-butyl N-[3-(methoxymethoxymethyl)-1-(oxan-2-yloxy)-5-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate;4-(2-fluoroethyl)-4-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazole;trihydrochloride
CID 159470911
ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 70963718
ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407501
tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 146956733
ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407612
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407874
ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407846
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
CID 59407830
ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407689
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623
[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
CID 143486199
2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride
CID 159932783

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride (CID 161184345) is 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride is CC(CO)(CO)NC(=O)OC(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCCOc1ccc(CCC(C)(COCOC)NC(=O)OC(C)(C)C)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.CCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1C(F)(F)F.CCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C(F)(F)F.COCOCC(C)(C=O)NC(=O)OC(C)(C)C.COCOCC(C)(CCc1ccc(O)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C.COCOCC(C)(CO)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride?
The InChIKey is WEBLXKFSTYCBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F3NO6P.C26H40F3NO5.C26H42F3NO5.C20H33F3NO6P.C19H28F3NO5.C18H29F3NO6P.C18H28F3NO3.C11H23NO5.C11H21NO5.C9H19NO4.ClH/c1-9-10-11-12-17-34-24-14-13-22(18-23(24)28(29,30)31)15-16-27(19-35-21(2)32-27)20-36-39(33,37-25(3,4)5)38-26(6,7)8;1-7-8-9-10-15-32-21-12-11-19(16-20(21)26(27,28)29)13-14-25(17-33-24(5,6)34-18-25)30-22(31)35-23(2,3)4;1-7-8-9-10-11-16-34-22-13-12-20(17-21(22)26(27,28)29)14-15-25(5,18-33-19-32-6)30-23(31)35-24(2,3)4;1-2-3-4-5-6-7-12-29-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-30-31(26,27)28;1-17(2,3)28-16(25)23-18(4,11-27-12-26-5)9-8-13-6-7-15(24)14(10-13)19(20,21)22;1-2-3-4-5-10-27-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-28-29(24,25)26;1-2-3-4-5-10-25-16-7-6-14(11-15(16)18(19,20)21)8-9-17(22,12-23)13-24;2*1-10(2,3)17-9(14)12-11(4,6-13)7-16-8-15-5;1-8(2,3)14-7(13)10-9(4,5-11)6-12;/h13-14,18H,9-12,15-17,19-20H2,1-8H3;11-12,16H,7-10,13-15,17-18H2,1-6H3,(H,30,31);12-13,17H,7-11,14-16,18-19H2,1-6H3,(H,30,31);8-9,13,25H,2-7,10-12,14-15,24H2,1H3,(H2,26,27,28);6-7,10,24H,8-9,11-12H2,1-5H3,(H,23,25);6-7,11,23H,2-5,8-10,12-13,22H2,1H3,(H2,24,25,26);6-7,11,23-24H,2-5,8-10,12-13,22H2,1H3;13H,6-8H2,1-5H3,(H,12,14);6H,7-8H2,1-5H3,(H,12,14);11-12H,5-6H2,1-4H3,(H,10,13);1H.
What are the key properties of 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride?
2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride has a molecular weight of 4012.87 g/mol, XLogP of 39.82, 101 rotatable bonds, 21 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride is sourced from PubChem (CID 161184345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).