1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

C27H19ClF5N3O — CID 16740140

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C27H19ClF5N3O/c28-18-12-13-23(34-16-18)26(15-17-6-2-1-3-7-17,21-10-5-11-22(24(21)30)27(31,32)33)36-25(37)35-20-9-4-8-19(29)14-20/h1-14,16H,15H2,(H2,35,36,37)/t26-/m1/s1
InChIKeyPWMNXMZSRYSMRN-AREMUKBSSA-N
MW531.91 g/mol
LogP7.34
Rot. Bonds6

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

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 16740140) has the molecular formula C27H19ClF5N3O and a molecular weight of 531.91 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID16740140
Molecular FormulaC27H19ClF5N3O
Molecular Weight531.91 g/mol
Exact Mass531.11
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C27H19ClF5N3O/c28-18-12-13-23(34-16-18)26(15-17-6-2-1-3-7-17,21-10-5-11-22(24(21)30)27(31,32)33)36-25(37)35-20-9-4-8-19(29)14-20/h1-14,16H,15H2,(H2,35,36,37)/t26-/m1/s1
InChIKeyPWMNXMZSRYSMRN-AREMUKBSSA-N
XLogP7.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 16740140) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is PWMNXMZSRYSMRN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H19ClF5N3O/c28-18-12-13-23(34-16-18)26(15-17-6-2-1-3-7-17,21-10-5-11-22(24(21)30)27(31,32)33)36-25(37)35-20-9-4-8-19(29)14-20/h1-14,16H,15H2,(H2,35,36,37)/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 531.91 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16740140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).