4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid

C18H22F3NO3 — CID 119230390

IUPAC4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NC1CCC(C(=O)O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-11(12-2-6-14(7-3-12)18(19,20)21)10-16(23)22-15-8-4-13(5-9-15)17(24)25/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyICBDAIQGLXONSY-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.96
Rot. Bonds5

About 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid

4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119230390) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119230390
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NC1CCC(C(=O)O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-11(12-2-6-14(7-3-12)18(19,20)21)10-16(23)22-15-8-4-13(5-9-15)17(24)25/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyICBDAIQGLXONSY-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 122035694
(3S)-N-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 95289611
N-[2-(aminomethyl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119603353
1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
CID 122046781
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 155969644
4-(3-phenylpentanoylamino)cyclohexane-1-carboxylic acid
CID 119229843
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
N-(4-aminocyclohexyl)-3-(4-ethylphenyl)butanamide
CID 119475429
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
N-(4-aminocyclohexyl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119477343

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid (CID 119230390) is 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid is CC(CC(=O)NC1CCC(C(=O)O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ICBDAIQGLXONSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-11(12-2-6-14(7-3-12)18(19,20)21)10-16(23)22-15-8-4-13(5-9-15)17(24)25/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid?
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).