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

C26H24ClF4N3O — CID 66934458

IUPAC1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C26H24ClF4N3O/c27-18-13-14-22(32-16-18)25(15-17-7-2-1-3-8-17,34-24(35)33-19-9-4-5-10-19)20-11-6-12-21(23(20)28)26(29,30)31/h1-3,6-8,11-14,16,19H,4-5,9-10,15H2,(H2,33,34,35)
InChIKeyWZNFQENIXUZDSA-UHFFFAOYSA-N
MW505.94 g/mol
LogP6.62
Rot. Bonds6

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

1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 66934458) has the molecular formula C26H24ClF4N3O and a molecular weight of 505.94 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
PubChem CID66934458
Molecular FormulaC26H24ClF4N3O
Molecular Weight505.94 g/mol
Exact Mass505.15
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C26H24ClF4N3O/c27-18-13-14-22(32-16-18)25(15-17-7-2-1-3-8-17,34-24(35)33-19-9-4-5-10-19)20-11-6-12-21(23(20)28)26(29,30)31/h1-3,6-8,11-14,16,19H,4-5,9-10,15H2,(H2,33,34,35)
InChIKeyWZNFQENIXUZDSA-UHFFFAOYSA-N
XLogP6.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.94
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 58921665
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
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-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 73317428
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920768
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
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58921025

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 66934458) is 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The InChIKey is WZNFQENIXUZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N3O/c27-18-13-14-22(32-16-18)25(15-17-7-2-1-3-8-17,34-24(35)33-19-9-4-5-10-19)20-11-6-12-21(23(20)28)26(29,30)31/h1-3,6-8,11-14,16,19H,4-5,9-10,15H2,(H2,33,34,35).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 505.94 g/mol, XLogP of 6.62, 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-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 66934458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).