1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

C25H18F7N3O — CID 87152312

IUPAC1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cccc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H18F7N3O/c26-21-10-9-19(12-20(21)25(30,31)32)23(13-16-5-2-1-3-6-16,18-8-4-7-17(11-18)14-33)35-22(36)34-15-24(27,28)29/h1-12H,13,15H2,(H2,34,35,36)/t23-/m0/s1
InChIKeyOOXDJZGIZSPHFB-QHCPKHFHSA-N
MW509.43 g/mol
LogP6.06
Rot. Bonds6

About 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 87152312) has the molecular formula C25H18F7N3O and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID87152312
Molecular FormulaC25H18F7N3O
Molecular Weight509.43 g/mol
Exact Mass509.13
IUPAC Name1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cccc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H18F7N3O/c26-21-10-9-19(12-20(21)25(30,31)32)23(13-16-5-2-1-3-6-16,18-8-4-7-17(11-18)14-33)35-22(36)34-15-24(27,28)29/h1-12H,13,15H2,(H2,34,35,36)/t23-/m0/s1
InChIKeyOOXDJZGIZSPHFB-QHCPKHFHSA-N
XLogP6.06
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 87152312) is 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is N#Cc1cccc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OOXDJZGIZSPHFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H18F7N3O/c26-21-10-9-19(12-20(21)25(30,31)32)23(13-16-5-2-1-3-6-16,18-8-4-7-17(11-18)14-33)35-22(36)34-15-24(27,28)29/h1-12H,13,15H2,(H2,34,35,36)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 509.43 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-cyanophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 87152312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).