2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid

C26H29ClF3NO3 — CID 67216026

IUPAC2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
SMILESC=Cc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C26H29ClF3NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h6-12,14-15,19,22H,1,13H2,2-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1
InChIKeySYKNTHWCIPIXPR-KKKMTZTLSA-N
MW495.97 g/mol
LogP7.19
Rot. Bonds8

About 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid

2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 67216026) has the molecular formula C26H29ClF3NO3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
PubChem CID67216026
Molecular FormulaC26H29ClF3NO3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
SMILESC=Cc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C26H29ClF3NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h6-12,14-15,19,22H,1,13H2,2-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1
InChIKeySYKNTHWCIPIXPR-KKKMTZTLSA-N
XLogP7.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
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
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid (CID 67216026) is 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid is C=Cc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid?
The InChIKey is SYKNTHWCIPIXPR-KKKMTZTLSA-N. The full InChI is InChI=1S/C26H29ClF3NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h6-12,14-15,19,22H,1,13H2,2-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1.
What are the key properties of 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid?
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 495.97 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67216026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).