1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

C26H24ClF4N3O — CID 58921504

IUPAC1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF4N3O/c27-23-11-10-18(16-32-23)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)19-12-20(26(29,30)31)14-21(28)13-19/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35)
InChIKeyISBILROUUADQJQ-UHFFFAOYSA-N
MW505.94 g/mol
LogP6.62
Rot. Bonds6

About 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 58921504) has the molecular formula C26H24ClF4N3O and a molecular weight of 505.94 g/mol. Its IUPAC name is 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
PubChem CID58921504
Molecular FormulaC26H24ClF4N3O
Molecular Weight505.94 g/mol
Exact Mass505.15
IUPAC Name1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF4N3O/c27-23-11-10-18(16-32-23)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)19-12-20(26(29,30)31)14-21(28)13-19/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35)
InChIKeyISBILROUUADQJQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 58921504) is 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)nc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The InChIKey is ISBILROUUADQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N3O/c27-23-11-10-18(16-32-23)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)19-12-20(26(29,30)31)14-21(28)13-19/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35).
What are the key properties of 1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
1-[1-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(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-(6-chloro-3-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 58921504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).