1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

C25H17F8N3O — CID 23582735

IUPAC1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H17F8N3O/c26-19-9-16(13-34)8-18(10-19)23(12-15-4-2-1-3-5-15,36-22(37)35-14-24(28,29)30)17-6-7-21(27)20(11-17)25(31,32)33/h1-11H,12,14H2,(H2,35,36,37)/t23-/m1/s1
InChIKeyDWLIIONAHIQUPD-HSZRJFAPSA-N
MW527.42 g/mol
LogP6.20
Rot. Bonds6

About 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 23582735) has the molecular formula C25H17F8N3O and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID23582735
Molecular FormulaC25H17F8N3O
Molecular Weight527.42 g/mol
Exact Mass527.12
IUPAC Name1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H17F8N3O/c26-19-9-16(13-34)8-18(10-19)23(12-15-4-2-1-3-5-15,36-22(37)35-14-24(28,29)30)17-6-7-21(27)20(11-17)25(31,32)33/h1-11H,12,14H2,(H2,35,36,37)/t23-/m1/s1
InChIKeyDWLIIONAHIQUPD-HSZRJFAPSA-N
XLogP6.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 23582735) is 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is N#Cc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DWLIIONAHIQUPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H17F8N3O/c26-19-9-16(13-34)8-18(10-19)23(12-15-4-2-1-3-5-15,36-22(37)35-14-24(28,29)30)17-6-7-21(27)20(11-17)25(31,32)33/h1-11H,12,14H2,(H2,35,36,37)/t23-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 527.42 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 23582735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).