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

C28H22ClF4N3O — CID 58921704

IUPAC3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C28H22ClF4N3O/c1-36(24-10-6-3-7-11-24)26(37)35-27(17-19-8-4-2-5-9-19,25-13-12-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h2-16,18H,17H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeySFSYOORXLDJVLP-HHHXNRCGSA-N
MW527.95 g/mol
LogP7.23
Rot. Bonds6

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

3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea (PubChem CID 58921704) has the molecular formula C28H22ClF4N3O and a molecular weight of 527.95 g/mol. Its IUPAC name is 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea
PubChem CID58921704
Molecular FormulaC28H22ClF4N3O
Molecular Weight527.95 g/mol
Exact Mass527.14
IUPAC Name3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C28H22ClF4N3O/c1-36(24-10-6-3-7-11-24)26(37)35-27(17-19-8-4-2-5-9-19,25-13-12-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h2-16,18H,17H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeySFSYOORXLDJVLP-HHHXNRCGSA-N
XLogP7.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea (CID 58921704) is 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea is CN(C(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea?
The InChIKey is SFSYOORXLDJVLP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22ClF4N3O/c1-36(24-10-6-3-7-11-24)26(37)35-27(17-19-8-4-2-5-9-19,25-13-12-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h2-16,18H,17H2,1H3,(H,35,37)/t27-/m1/s1.
What are the key properties of 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea?
3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea has a molecular weight of 527.95 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 58921704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).