1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea

C27H26ClF4N3O — CID 16739945

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H26ClF4N3O/c28-21-11-12-24(33-17-21)26(16-18-7-3-1-4-8-18,35-25(36)34-23-9-5-2-6-10-23)19-13-20(27(30,31)32)15-22(29)14-19/h1,3-4,7-8,11-15,17,23H,2,5-6,9-10,16H2,(H2,34,35,36)/t26-/m0/s1
InChIKeyAFRANBMASNKZOJ-SANMLTNESA-N
MW519.97 g/mol
LogP7.01
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea (PubChem CID 16739945) 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-phenylethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
PubChem CID16739945
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-phenylethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H26ClF4N3O/c28-21-11-12-24(33-17-21)26(16-18-7-3-1-4-8-18,35-25(36)34-23-9-5-2-6-10-23)19-13-20(27(30,31)32)15-22(29)14-19/h1,3-4,7-8,11-15,17,23H,2,5-6,9-10,16H2,(H2,34,35,36)/t26-/m0/s1
InChIKeyAFRANBMASNKZOJ-SANMLTNESA-N
XLogP7.01
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 ≤ 57.01
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-phenylethyl]-3-cyclohexylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea (CID 16739945) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea?
The InChIKey is AFRANBMASNKZOJ-SANMLTNESA-N. The full InChI is InChI=1S/C27H26ClF4N3O/c28-21-11-12-24(33-17-21)26(16-18-7-3-1-4-8-18,35-25(36)34-23-9-5-2-6-10-23)19-13-20(27(30,31)32)15-22(29)14-19/h1,3-4,7-8,11-15,17,23H,2,5-6,9-10,16H2,(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-phenylethyl]-3-cyclohexylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea has a molecular weight of 519.97 g/mol, XLogP of 7.01, 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-phenylethyl]-3-cyclohexylurea is sourced from PubChem (CID 16739945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).