1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

C26H23ClF5N3O — CID 58920059

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H23ClF5N3O/c27-19-9-10-23(33-15-19)25(14-16-5-1-4-8-22(16)29,35-24(36)34-21-6-2-3-7-21)17-11-18(26(30,31)32)13-20(28)12-17/h1,4-5,8-13,15,21H,2-3,6-7,14H2,(H2,34,35,36)/t25-/m0/s1
InChIKeyQZJBWMXAKFETPM-VWLOTQADSA-N
MW523.93 g/mol
LogP6.76
Rot. Bonds6

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920059) has the molecular formula C26H23ClF5N3O and a molecular weight of 523.93 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
PubChem CID58920059
Molecular FormulaC26H23ClF5N3O
Molecular Weight523.93 g/mol
Exact Mass523.14
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H23ClF5N3O/c27-19-9-10-23(33-15-19)25(14-16-5-1-4-8-22(16)29,35-24(36)34-21-6-2-3-7-21)17-11-18(26(30,31)32)13-20(28)12-17/h1,4-5,8-13,15,21H,2-3,6-7,14H2,(H2,34,35,36)/t25-/m0/s1
InChIKeyQZJBWMXAKFETPM-VWLOTQADSA-N
XLogP6.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (CID 58920059) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
The InChIKey is QZJBWMXAKFETPM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23ClF5N3O/c27-19-9-10-23(33-15-19)25(14-16-5-1-4-8-22(16)29,35-24(36)34-21-6-2-3-7-21)17-11-18(26(30,31)32)13-20(28)12-17/h1,4-5,8-13,15,21H,2-3,6-7,14H2,(H2,34,35,36)/t25-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 523.93 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).