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

C28H22ClF4N3O — CID 58920782

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O/c1-18-23(11-6-12-24(18)28(31,32)33)27(16-19-7-3-2-4-8-19,25-14-13-20(29)17-34-25)36-26(37)35-22-10-5-9-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m0/s1
InChIKeyGLWBUJFGFWBABB-MHZLTWQESA-N
MW527.95 g/mol
LogP7.51
Rot. Bonds6

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 58920782) has the molecular formula C28H22ClF4N3O and a molecular weight of 527.95 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID58920782
Molecular FormulaC28H22ClF4N3O
Molecular Weight527.95 g/mol
Exact Mass527.14
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O/c1-18-23(11-6-12-24(18)28(31,32)33)27(16-19-7-3-2-4-8-19,25-14-13-20(29)17-34-25)36-26(37)35-22-10-5-9-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m0/s1
InChIKeyGLWBUJFGFWBABB-MHZLTWQESA-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-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 58920782) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is Cc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is GLWBUJFGFWBABB-MHZLTWQESA-N. The full InChI is InChI=1S/C28H22ClF4N3O/c1-18-23(11-6-12-24(18)28(31,32)33)27(16-19-7-3-2-4-8-19,25-14-13-20(29)17-34-25)36-26(37)35-22-10-5-9-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)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-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58920782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).