(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid

C23H33F3N2O3 — CID 58725003

IUPAC(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid
SMILESC[C@](N)(CC(=O)O)C(=O)Nc1ccc(CCCCCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O3/c1-22(27,15-20(29)30)21(31)28-18-13-12-17(19(14-18)23(24,25)26)11-7-3-6-10-16-8-4-2-5-9-16/h12-14,16H,2-11,15,27H2,1H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyVOEFVSSICKBPCC-QFIPXVFZSA-N
MW442.52 g/mol
LogP5.52
Rot. Bonds10

About (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid

(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid (PubChem CID 58725003) has the molecular formula C23H33F3N2O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid
PubChem CID58725003
Molecular FormulaC23H33F3N2O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid
SMILESC[C@](N)(CC(=O)O)C(=O)Nc1ccc(CCCCCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O3/c1-22(27,15-20(29)30)21(31)28-18-13-12-17(19(14-18)23(24,25)26)11-7-3-6-10-16-8-4-2-5-9-16/h12-14,16H,2-11,15,27H2,1H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyVOEFVSSICKBPCC-QFIPXVFZSA-N
XLogP5.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2-cyclopentylacetamide
CID 65482981
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide
CID 65485514
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 65484926
N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 174762130
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
N-[4-(4-cyclobutylbutyl)phenyl]acetamide
CID 130280678
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119675447
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 79156712

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid (CID 58725003) is (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid is C[C@](N)(CC(=O)O)C(=O)Nc1ccc(CCCCCC2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid?
The InChIKey is VOEFVSSICKBPCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33F3N2O3/c1-22(27,15-20(29)30)21(31)28-18-13-12-17(19(14-18)23(24,25)26)11-7-3-6-10-16-8-4-2-5-9-16/h12-14,16H,2-11,15,27H2,1H3,(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid?
(3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-(5-cyclohexylpentyl)-3-(trifluoromethyl)anilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 58725003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).