3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid

C23H25ClF3NO3 — CID 52920504

IUPAC3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C(C)CC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C23H25ClF3NO3/c1-4-15-5-7-16(8-6-15)21(14(3)23(25,26)27)22(31)28-19-12-17(9-10-18(19)24)13(2)11-20(29)30/h5-10,12-14,21H,4,11H2,1-3H3,(H,28,31)(H,29,30)/t13?,14-,21+/m1/s1
InChIKeyIXPYWLWJAQXIRT-NHLOTGQUSA-N
MW455.90 g/mol
LogP6.40
Rot. Bonds8

About 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid

3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid (PubChem CID 52920504) has the molecular formula C23H25ClF3NO3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
PubChem CID52920504
Molecular FormulaC23H25ClF3NO3
Molecular Weight455.90 g/mol
Exact Mass455.15
IUPAC Name3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C(C)CC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C23H25ClF3NO3/c1-4-15-5-7-16(8-6-15)21(14(3)23(25,26)27)22(31)28-19-12-17(9-10-18(19)24)13(2)11-20(29)30/h5-10,12-14,21H,4,11H2,1-3H3,(H,28,31)(H,29,30)/t13?,14-,21+/m1/s1
InChIKeyIXPYWLWJAQXIRT-NHLOTGQUSA-N
XLogP6.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
CID 118106662
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
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
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-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
2-[3-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148305
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylidenepropanoic acid
CID 142599839

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid (CID 52920504) is 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid is CCc1ccc([C@@H](C(=O)Nc2cc(C(C)CC(=O)O)ccc2Cl)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid?
The InChIKey is IXPYWLWJAQXIRT-NHLOTGQUSA-N. The full InChI is InChI=1S/C23H25ClF3NO3/c1-4-15-5-7-16(8-6-15)21(14(3)23(25,26)27)22(31)28-19-12-17(9-10-18(19)24)13(2)11-20(29)30/h5-10,12-14,21H,4,11H2,1-3H3,(H,28,31)(H,29,30)/t13?,14-,21+/m1/s1.
What are the key properties of 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid?
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid has a molecular weight of 455.90 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 52920504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).