(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one

C109H124BrCl3F18N21O13+3 — CID 162258574

IUPAC(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one
SMILESCC(C)c1c(N)c[n+](C)n1-c1ccc(Cl)cc1.CC(C)c1c(N2CC[C@H](n3cc(C(F)(F)F)c[n+]3C)C2=O)cnn1-c1ccc(Cl)cc1.C[n+]1cc(C(F)(F)F)cn1[C@H]1CCOC1=O.Cc1nc(C(F)(F)F)cn1C1CCOC1=O.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)C[C@H](CO)c1ccccc1.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1ncc(C(F)(F)F)[nH]1.N[C@H](CO)c1ccccc1.O=C1OCCC1Br
InChIInChI=1S/C22H24ClF3N4O2.C21H22ClF3N5O.C18H21F3N2O3.C13H17ClN3.C9H10F3N2O2.C9H9F3N2O2.C8H11NO.C5H5F3N2.C4H5BrO2/c1-13(2)21-15(11-27-30(21)17-6-4-16(23)5-7-17)10-19(32)18(8-9-31)29-12-20(22(24,25)26)28-14(29)3;1-13(2)19-18(10-26-30(19)16-6-4-15(22)5-7-16)28-9-8-17(20(28)31)29-12-14(11-27(29)3)21(23,24)25;1-12-22-17(18(19,20)21)10-23(12)15(7-8-24)16(26)9-14(11-25)13-5-3-2-4-6-13;1-9(2)13-12(15)8-16(3)17(13)11-6-4-10(14)5-7-11;1-13-4-6(9(10,11)12)5-14(13)7-2-3-16-8(7)15;1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15;9-8(6-10)7-4-2-1-3-5-7;1-3-9-2-4(10-3)5(6,7)8;5-3-1-2-7-4(3)6/h4-7,11-13,18,31H,8-10H2,1-3H3;4-7,10-13,17H,8-9H2,1-3H3;2-6,10,14-15,24-25H,7-9,11H2,1H3;4-9H,15H2,1-3H3;4-5,7H,2-3H2,1H3;4,6H,2-3H2,1H3;1-5,8,10H,6,9H2;2H,1H3,(H,9,10);3H,1-2H2/q;+1;;2*+1;;;;/t18-;17-;14-,15+;;7-;;8-;;/m001.0.1../s1
InChIKeyRFVVETVAEAMYSQ-RRNDTOPXSA-N
MW2464.55 g/mol
LogP20.34
Rot. Bonds26

About (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one

(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one (PubChem CID 162258574) has the molecular formula C109H124BrCl3F18N21O13+3 and a molecular weight of 2464.55 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one
PubChem CID162258574
Molecular FormulaC109H124BrCl3F18N21O13+3
Molecular Weight2464.55 g/mol
Exact Mass2460.76
IUPAC Name(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one
SMILESCC(C)c1c(N)c[n+](C)n1-c1ccc(Cl)cc1.CC(C)c1c(N2CC[C@H](n3cc(C(F)(F)F)c[n+]3C)C2=O)cnn1-c1ccc(Cl)cc1.C[n+]1cc(C(F)(F)F)cn1[C@H]1CCOC1=O.Cc1nc(C(F)(F)F)cn1C1CCOC1=O.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)C[C@H](CO)c1ccccc1.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1ncc(C(F)(F)F)[nH]1.N[C@H](CO)c1ccccc1.O=C1OCCC1Br
InChIInChI=1S/C22H24ClF3N4O2.C21H22ClF3N5O.C18H21F3N2O3.C13H17ClN3.C9H10F3N2O2.C9H9F3N2O2.C8H11NO.C5H5F3N2.C4H5BrO2/c1-13(2)21-15(11-27-30(21)17-6-4-16(23)5-7-17)10-19(32)18(8-9-31)29-12-20(22(24,25)26)28-14(29)3;1-13(2)19-18(10-26-30(19)16-6-4-15(22)5-7-16)28-9-8-17(20(28)31)29-12-14(11-27(29)3)21(23,24)25;1-12-22-17(18(19,20)21)10-23(12)15(7-8-24)16(26)9-14(11-25)13-5-3-2-4-6-13;1-9(2)13-12(15)8-16(3)17(13)11-6-4-10(14)5-7-11;1-13-4-6(9(10,11)12)5-14(13)7-2-3-16-8(7)15;1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15;9-8(6-10)7-4-2-1-3-5-7;1-3-9-2-4(10-3)5(6,7)8;5-3-1-2-7-4(3)6/h4-7,11-13,18,31H,8-10H2,1-3H3;4-7,10-13,17H,8-9H2,1-3H3;2-6,10,14-15,24-25H,7-9,11H2,1H3;4-9H,15H2,1-3H3;4-5,7H,2-3H2,1H3;4,6H,2-3H2,1H3;1-5,8,10H,6,9H2;2H,1H3,(H,9,10);3H,1-2H2/q;+1;;2*+1;;;;/t18-;17-;14-,15+;;7-;;8-;;/m001.0.1../s1
InChIKeyRFVVETVAEAMYSQ-RRNDTOPXSA-N
XLogP20.34
TPSA410.52 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.55
LogP ≤ 520.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one with MolForge

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Related Compounds

3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxypentan-2-one;[3-bromo-5-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-4-oxopentyl] methanesulfonate;3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-bromooxolan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 158152056
(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]hexan-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 158296189
(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one
CID 158697725
(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
CID 158769352
1-bromopropan-2-one;3-bromoprop-1-ene;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;4-ethenyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enoic acid;1-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-2-one;4-iodo-2-methyl-5-(trifluoromethyl)-1H-imidazole;methanol;2-methyl-5-(trifluoromethyl)-1H-imidazole;2,4,6-tris(ethenyl)-1,3,5,2,4,6-trioxatriborinane
CID 159456683
(2S)-2-amino-2-phenylethanol;3-bromobutan-2-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(2S,5S)-6-hydroxy-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-5-phenylhexan-3-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 159495668
1-bromopropan-2-one;3-bromoprop-1-ene;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;2-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-[3-methyl-1-(trifluoromethyl)-5,6-dihydroimidazo[1,5-a]pyridin-5-yl]ethanone;4-ethenyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enoic acid;1-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-2-one;4-iodo-2-methyl-5-(trifluoromethyl)-1H-imidazole;methane;methanol;2-methyl-5-(trifluoromethyl)-1H-imidazole;2,4,6-tris(ethenyl)-1,3,5,2,4,6-trioxatriborinane
CID 161740998
1-bromopropan-2-one;3-bromoprop-1-ene;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;2-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-[3-methyl-1-(trifluoromethyl)-5,6-dihydroimidazo[1,5-a]pyridin-5-yl]ethanone;2-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-[3-methyl-1-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]ethanone;4-ethenyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one;2-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]pent-4-enoic acid;1-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-2-one;4-iodo-2-methyl-5-(trifluoromethyl)-1H-imidazole;methane;methanol;2-methyl-5-(trifluoromethyl)-1H-imidazole;2,4,6-tris(ethenyl)-1,3,5,2,4,6-trioxatriborinane
CID 162006624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one?
The IUPAC name of (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one (CID 162258574) is (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one.
What is the SMILES notation for (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one?
The canonical SMILES for (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one is CC(C)c1c(N)c[n+](C)n1-c1ccc(Cl)cc1.CC(C)c1c(N2CC[C@H](n3cc(C(F)(F)F)c[n+]3C)C2=O)cnn1-c1ccc(Cl)cc1.C[n+]1cc(C(F)(F)F)cn1[C@H]1CCOC1=O.Cc1nc(C(F)(F)F)cn1C1CCOC1=O.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)C[C@H](CO)c1ccccc1.Cc1nc(C(F)(F)F)cn1[C@@H](CCO)C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1ncc(C(F)(F)F)[nH]1.N[C@H](CO)c1ccccc1.O=C1OCCC1Br.
What is the InChIKey of (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one?
The InChIKey is RFVVETVAEAMYSQ-RRNDTOPXSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2.C21H22ClF3N5O.C18H21F3N2O3.C13H17ClN3.C9H10F3N2O2.C9H9F3N2O2.C8H11NO.C5H5F3N2.C4H5BrO2/c1-13(2)21-15(11-27-30(21)17-6-4-16(23)5-7-17)10-19(32)18(8-9-31)29-12-20(22(24,25)26)28-14(29)3;1-13(2)19-18(10-26-30(19)16-6-4-15(22)5-7-16)28-9-8-17(20(28)31)29-12-14(11-27(29)3)21(23,24)25;1-12-22-17(18(19,20)21)10-23(12)15(7-8-24)16(26)9-14(11-25)13-5-3-2-4-6-13;1-9(2)13-12(15)8-16(3)17(13)11-6-4-10(14)5-7-11;1-13-4-6(9(10,11)12)5-14(13)7-2-3-16-8(7)15;1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15;9-8(6-10)7-4-2-1-3-5-7;1-3-9-2-4(10-3)5(6,7)8;5-3-1-2-7-4(3)6/h4-7,11-13,18,31H,8-10H2,1-3H3;4-7,10-13,17H,8-9H2,1-3H3;2-6,10,14-15,24-25H,7-9,11H2,1H3;4-9H,15H2,1-3H3;4-5,7H,2-3H2,1H3;4,6H,2-3H2,1H3;1-5,8,10H,6,9H2;2H,1H3,(H,9,10);3H,1-2H2/q;+1;;2*+1;;;;/t18-;17-;14-,15+;;7-;;8-;;/m001.0.1../s1.
What are the key properties of (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one?
(2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one has a molecular weight of 2464.55 g/mol, XLogP of 20.34, 26 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-phenylethanol;3-bromooxolan-2-one;1-(4-chlorophenyl)-2-methyl-5-propan-2-ylpyrazol-2-ium-4-amine;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]pyrrolidin-2-one;(2S,5S)-1,7-dihydroxy-5-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-phenylheptan-4-one;2-methyl-5-(trifluoromethyl)-1H-imidazole;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one;(3S)-3-[2-methyl-4-(trifluoromethyl)pyrazol-2-ium-1-yl]oxolan-2-one is sourced from PubChem (CID 162258574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).