tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde

C152H200F11N7O20 — CID 165105550

IUPACtert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(OC(C)(C)C)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)[C@H](c1cccc(O)c1F)C1CC1.Cc1cc(-c2ccc(C(=O)O)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)O)c1F.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)OC(C)(C)C)c1F.O=CC(F)(F)F
InChIInChI=1S/C37H46F2N2O4.C33H38F2N2O4.C20H25FN2O2.C18H25FO2.C17H23FO3.C14H17FO2.C11H25NO2.C2HF3O/c1-21(2)41(22(3)4)20-27-18-26(15-16-28(27)30-17-23(5)40-19-31(30)38)36(43)44-32-12-10-11-29(34(32)39)33(25-13-14-25)24(6)35(42)45-37(7,8)9;1-18(2)37(19(3)4)17-24-15-23(12-13-25(24)27-14-20(5)36-16-28(27)34)33(40)41-29-9-7-8-26(31(29)35)30(22-10-11-22)21(6)32(38)39;1-12(2)23(13(3)4)11-16-9-15(20(24)25)6-7-17(16)18-8-14(5)22-10-19(18)21;1-11-7-6-8-14(16(11)19)15(13-9-10-13)12(2)17(20)21-18(3,4)5;1-10(16(20)21-17(2,3)4)14(11-8-9-11)12-6-5-7-13(19)15(12)18;1-8-4-3-5-11(13(8)15)12(10-6-7-10)9(2)14(16)17;1-10(2,3)13-9(12(7)8)14-11(4,5)6;3-2(4,5)1-6/h10-12,15-19,21-22,24-25,33H,13-14,20H2,1-9H3;7-9,12-16,18-19,21-22,30H,10-11,17H2,1-6H3,(H,38,39);6-10,12-13H,11H2,1-5H3,(H,24,25);6-8,12-13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;3-5,9-10,12H,6-7H2,1-2H3,(H,16,17);9H,1-8H3;1H/t24-,33?;21-,30-;;12-,15-;10-,14-;9-,12-;;/m00.000../s1
InChIKeyZBFGVJWJYPXEBH-LWKMXFHQSA-N
MW2654.28 g/mol
LogP35.71
Rot. Bonds43

About tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde

tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 165105550) has the molecular formula C152H200F11N7O20 and a molecular weight of 2654.28 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde
PubChem CID165105550
Molecular FormulaC152H200F11N7O20
Molecular Weight2654.28 g/mol
Exact Mass2652.47
IUPAC Nametert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(OC(C)(C)C)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)[C@H](c1cccc(O)c1F)C1CC1.Cc1cc(-c2ccc(C(=O)O)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)O)c1F.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)OC(C)(C)C)c1F.O=CC(F)(F)F
InChIInChI=1S/C37H46F2N2O4.C33H38F2N2O4.C20H25FN2O2.C18H25FO2.C17H23FO3.C14H17FO2.C11H25NO2.C2HF3O/c1-21(2)41(22(3)4)20-27-18-26(15-16-28(27)30-17-23(5)40-19-31(30)38)36(43)44-32-12-10-11-29(34(32)39)33(25-13-14-25)24(6)35(42)45-37(7,8)9;1-18(2)37(19(3)4)17-24-15-23(12-13-25(24)27-14-20(5)36-16-28(27)34)33(40)41-29-9-7-8-26(31(29)35)30(22-10-11-22)21(6)32(38)39;1-12(2)23(13(3)4)11-16-9-15(20(24)25)6-7-17(16)18-8-14(5)22-10-19(18)21;1-11-7-6-8-14(16(11)19)15(13-9-10-13)12(2)17(20)21-18(3,4)5;1-10(16(20)21-17(2,3)4)14(11-8-9-11)12-6-5-7-13(19)15(12)18;1-8-4-3-5-11(13(8)15)12(10-6-7-10)9(2)14(16)17;1-10(2,3)13-9(12(7)8)14-11(4,5)6;3-2(4,5)1-6/h10-12,15-19,21-22,24-25,33H,13-14,20H2,1-9H3;7-9,12-16,18-19,21-22,30H,10-11,17H2,1-6H3,(H,38,39);6-10,12-13H,11H2,1-5H3,(H,24,25);6-8,12-13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;3-5,9-10,12H,6-7H2,1-2H3,(H,16,17);9H,1-8H3;1H/t24-,33?;21-,30-;;12-,15-;10-,14-;9-,12-;;/m00.000../s1
InChIKeyZBFGVJWJYPXEBH-LWKMXFHQSA-N
XLogP35.71
TPSA350.79 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.28
LogP ≤ 535.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
CID 165090224
[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822894
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate
CID 164822872
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822912
[2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid
CID 155730995
lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate
CID 165062598
methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 130294321
methyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 90372421
[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid
CID 155342098
(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid
CID 164822915
[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 165067670
[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(2S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]benzoate
CID 155730999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde (CID 165105550) is tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde is CN(C)C(OC(C)(C)C)OC(C)(C)C.C[C@H](C(=O)OC(C)(C)C)[C@H](c1cccc(O)c1F)C1CC1.Cc1cc(-c2ccc(C(=O)O)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)O)c1F.Cc1cccc([C@H](C2CC2)[C@H](C)C(=O)OC(C)(C)C)c1F.O=CC(F)(F)F.
What is the InChIKey of tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZBFGVJWJYPXEBH-LWKMXFHQSA-N. The full InChI is InChI=1S/C37H46F2N2O4.C33H38F2N2O4.C20H25FN2O2.C18H25FO2.C17H23FO3.C14H17FO2.C11H25NO2.C2HF3O/c1-21(2)41(22(3)4)20-27-18-26(15-16-28(27)30-17-23(5)40-19-31(30)38)36(43)44-32-12-10-11-29(34(32)39)33(25-13-14-25)24(6)35(42)45-37(7,8)9;1-18(2)37(19(3)4)17-24-15-23(12-13-25(24)27-14-20(5)36-16-28(27)34)33(40)41-29-9-7-8-26(31(29)35)30(22-10-11-22)21(6)32(38)39;1-12(2)23(13(3)4)11-16-9-15(20(24)25)6-7-17(16)18-8-14(5)22-10-19(18)21;1-11-7-6-8-14(16(11)19)15(13-9-10-13)12(2)17(20)21-18(3,4)5;1-10(16(20)21-17(2,3)4)14(11-8-9-11)12-6-5-7-13(19)15(12)18;1-8-4-3-5-11(13(8)15)12(10-6-7-10)9(2)14(16)17;1-10(2,3)13-9(12(7)8)14-11(4,5)6;3-2(4,5)1-6/h10-12,15-19,21-22,24-25,33H,13-14,20H2,1-9H3;7-9,12-16,18-19,21-22,30H,10-11,17H2,1-6H3,(H,38,39);6-10,12-13H,11H2,1-5H3,(H,24,25);6-8,12-13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;3-5,9-10,12H,6-7H2,1-2H3,(H,16,17);9H,1-8H3;1H/t24-,33?;21-,30-;;12-,15-;10-,14-;9-,12-;;/m00.000../s1.
What are the key properties of tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde?
tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2654.28 g/mol, XLogP of 35.71, 43 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoate;(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-(2-fluoro-3-methylphenyl)-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-fluorophenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoate;N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165105550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).