1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

C27H27ClF3N3O — CID 66934315

IUPAC1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESCc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C27H27ClF3N3O/c1-18-11-12-20(15-23(18)27(29,30)31)26(16-19-7-3-2-4-8-19,24-14-13-21(28)17-32-24)34-25(35)33-22-9-5-6-10-22/h2-4,7-8,11-15,17,22H,5-6,9-10,16H2,1H3,(H2,33,34,35)
InChIKeyGTKKHINTJPKOOP-UHFFFAOYSA-N
MW501.98 g/mol
LogP6.79
Rot. Bonds6

About 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 66934315) has the molecular formula C27H27ClF3N3O and a molecular weight of 501.98 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
PubChem CID66934315
Molecular FormulaC27H27ClF3N3O
Molecular Weight501.98 g/mol
Exact Mass501.18
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESCc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C27H27ClF3N3O/c1-18-11-12-20(15-23(18)27(29,30)31)26(16-19-7-3-2-4-8-19,24-14-13-21(28)17-32-24)34-25(35)33-22-9-5-6-10-22/h2-4,7-8,11-15,17,22H,5-6,9-10,16H2,1H3,(H2,33,34,35)
InChIKeyGTKKHINTJPKOOP-UHFFFAOYSA-N
XLogP6.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
CID 58921524
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920287
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920768
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921621

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 66934315) is 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is Cc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1C(F)(F)F.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The InChIKey is GTKKHINTJPKOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O/c1-18-11-12-20(15-23(18)27(29,30)31)26(16-19-7-3-2-4-8-19,24-14-13-21(28)17-32-24)34-25(35)33-22-9-5-6-10-22/h2-4,7-8,11-15,17,22H,5-6,9-10,16H2,1H3,(H2,33,34,35).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 501.98 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 66934315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).