6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid

C33H36F4N2O3 — CID 59459040

IUPAC6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H36F4N2O3/c34-28-20-26(19-27(21-28)33(35,36)37)32(22-24-11-4-1-5-12-24,39-31(42)38-29-15-7-8-16-29)25-14-9-13-23(18-25)10-3-2-6-17-30(40)41/h1,4-5,9,11-14,18-21,29H,2-3,6-8,10,15-17,22H2,(H,40,41)(H2,38,39,42)
InChIKeyWUQVCARCMIUQFF-UHFFFAOYSA-N
MW584.65 g/mol
LogP7.76
Rot. Bonds12

About 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid

6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid (PubChem CID 59459040) has the molecular formula C33H36F4N2O3 and a molecular weight of 584.65 g/mol. Its IUPAC name is 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
PubChem CID59459040
Molecular FormulaC33H36F4N2O3
Molecular Weight584.65 g/mol
Exact Mass584.27
IUPAC Name6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H36F4N2O3/c34-28-20-26(19-27(21-28)33(35,36)37)32(22-24-11-4-1-5-12-24,39-31(42)38-29-15-7-8-16-29)25-14-9-13-23(18-25)10-3-2-6-17-30(40)41/h1,4-5,9,11-14,18-21,29H,2-3,6-8,10,15-17,22H2,(H,40,41)(H2,38,39,42)
InChIKeyWUQVCARCMIUQFF-UHFFFAOYSA-N
XLogP7.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
CID 158322412
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 59459180
1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 66791218
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 71195258
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
CID 59459466
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58920647
1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 59541308
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512
1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 59458365

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid?
The IUPAC name of 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid (CID 59459040) is 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid.
What is the SMILES notation for 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid?
The canonical SMILES for 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid is O=C(O)CCCCCc1cccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid?
The InChIKey is WUQVCARCMIUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N2O3/c34-28-20-26(19-27(21-28)33(35,36)37)32(22-24-11-4-1-5-12-24,39-31(42)38-29-15-7-8-16-29)25-14-9-13-23(18-25)10-3-2-6-17-30(40)41/h1,4-5,9,11-14,18-21,29H,2-3,6-8,10,15-17,22H2,(H,40,41)(H2,38,39,42).
What are the key properties of 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid?
6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid has a molecular weight of 584.65 g/mol, XLogP of 7.76, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid is sourced from PubChem (CID 59459040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).