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

C28H22ClF4N3O — CID 58921251

IUPAC1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C28H22ClF4N3O/c1-18-10-12-23(15-24(18)30)35-26(37)36-27(16-19-6-3-2-4-7-19,25-13-11-22(29)17-34-25)20-8-5-9-21(14-20)28(31,32)33/h2-15,17H,16H2,1H3,(H2,35,36,37)
InChIKeyHPZXHPYSQVXYBX-UHFFFAOYSA-N
MW527.95 g/mol
LogP7.51
Rot. Bonds6

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

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 58921251) has the molecular formula C28H22ClF4N3O and a molecular weight of 527.95 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID58921251
Molecular FormulaC28H22ClF4N3O
Molecular Weight527.95 g/mol
Exact Mass527.14
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C28H22ClF4N3O/c1-18-10-12-23(15-24(18)30)35-26(37)36-27(16-19-6-3-2-4-7-19,25-13-11-22(29)17-34-25)20-8-5-9-21(14-20)28(31,32)33/h2-15,17H,16H2,1H3,(H2,35,36,37)
InChIKeyHPZXHPYSQVXYBX-UHFFFAOYSA-N
XLogP7.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea (CID 58921251) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1F.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is HPZXHPYSQVXYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N3O/c1-18-10-12-23(15-24(18)30)35-26(37)36-27(16-19-6-3-2-4-7-19,25-13-11-22(29)17-34-25)20-8-5-9-21(14-20)28(31,32)33/h2-15,17H,16H2,1H3,(H2,35,36,37).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 527.95 g/mol, XLogP of 7.51, 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)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 58921251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).