1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea

C26H19ClF4N4O — CID 16740147

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H19ClF4N4O/c27-20-6-7-23(33-16-20)25(15-17-4-2-1-3-5-17,35-24(36)34-22-8-10-32-11-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-14,16H,15H2,(H2,32,34,35,36)/t25-/m1/s1
InChIKeyPAAWKXLTPLLRIX-RUZDIDTESA-N
MW514.91 g/mol
LogP6.60
Rot. Bonds6

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea (PubChem CID 16740147) has the molecular formula C26H19ClF4N4O and a molecular weight of 514.91 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea
PubChem CID16740147
Molecular FormulaC26H19ClF4N4O
Molecular Weight514.91 g/mol
Exact Mass514.12
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H19ClF4N4O/c27-20-6-7-23(33-16-20)25(15-17-4-2-1-3-5-17,35-24(36)34-22-8-10-32-11-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-14,16H,15H2,(H2,32,34,35,36)/t25-/m1/s1
InChIKeyPAAWKXLTPLLRIX-RUZDIDTESA-N
XLogP6.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea (CID 16740147) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea?
The InChIKey is PAAWKXLTPLLRIX-RUZDIDTESA-N. The full InChI is InChI=1S/C26H19ClF4N4O/c27-20-6-7-23(33-16-20)25(15-17-4-2-1-3-5-17,35-24(36)34-22-8-10-32-11-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-14,16H,15H2,(H2,32,34,35,36)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea has a molecular weight of 514.91 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 16740147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).