3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid

C21H20ClF4NO3 — CID 52918697

IUPAC3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H20ClF4NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11?,12-,18+/m1/s1
InChIKeyGBLBNXMVHNZXJY-ZWWFTLBQSA-N
MW445.84 g/mol
LogP5.66
Rot. Bonds7

About 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid

3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid (PubChem CID 52918697) has the molecular formula C21H20ClF4NO3 and a molecular weight of 445.84 g/mol. Its IUPAC name is 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
PubChem CID52918697
Molecular FormulaC21H20ClF4NO3
Molecular Weight445.84 g/mol
Exact Mass445.11
IUPAC Name3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H20ClF4NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11?,12-,18+/m1/s1
InChIKeyGBLBNXMVHNZXJY-ZWWFTLBQSA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.84
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
CID 67216320
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148302
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid (CID 52918697) is 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid is CC(Cc1ccc(F)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is GBLBNXMVHNZXJY-ZWWFTLBQSA-N. The full InChI is InChI=1S/C21H20ClF4NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11?,12-,18+/m1/s1.
What are the key properties of 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid?
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 445.84 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 52918697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).