1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea

C27H26ClF4N3O — CID 16740005

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
SMILESCc1ccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H26ClF4N3O/c1-17-6-8-18(9-7-17)15-26(24-11-10-21(28)16-33-24,35-25(36)34-23-4-2-3-5-23)19-12-20(27(30,31)32)14-22(29)13-19/h6-14,16,23H,2-5,15H2,1H3,(H2,34,35,36)/t26-/m0/s1
InChIKeyUEMDNULROJEQAH-SANMLTNESA-N
MW519.97 g/mol
LogP6.93
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea (PubChem CID 16740005) has the molecular formula C27H26ClF4N3O and a molecular weight of 519.97 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
PubChem CID16740005
Molecular FormulaC27H26ClF4N3O
Molecular Weight519.97 g/mol
Exact Mass519.17
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
SMILESCc1ccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H26ClF4N3O/c1-17-6-8-18(9-7-17)15-26(24-11-10-21(28)16-33-24,35-25(36)34-23-4-2-3-5-23)19-12-20(27(30,31)32)14-22(29)13-19/h6-14,16,23H,2-5,15H2,1H3,(H2,34,35,36)/t26-/m0/s1
InChIKeyUEMDNULROJEQAH-SANMLTNESA-N
XLogP6.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 56.93
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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea (CID 16740005) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea is Cc1ccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea?
The InChIKey is UEMDNULROJEQAH-SANMLTNESA-N. The full InChI is InChI=1S/C27H26ClF4N3O/c1-17-6-8-18(9-7-17)15-26(24-11-10-21(28)16-33-24,35-25(36)34-23-4-2-3-5-23)19-12-20(27(30,31)32)14-22(29)13-19/h6-14,16,23H,2-5,15H2,1H3,(H2,34,35,36)/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea has a molecular weight of 519.97 g/mol, XLogP of 6.93, 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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea is sourced from PubChem (CID 16740005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).