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

C25H17F8N3O — CID 74065226

IUPAC1-[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)
InChIKeyDWLIIONAHIQUPD-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.20
Rot. Bonds6

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

1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 74065226) has the molecular formula C25H17F8N3O and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID74065226
Molecular FormulaC25H17F8N3O
Molecular Weight527.42 g/mol
Exact Mass527.12
IUPAC Name1-[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)
InChIKeyDWLIIONAHIQUPD-UHFFFAOYSA-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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Related Compounds

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
CID 44532637
(S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430573
(S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430574
(S)-2-(3-(2,2-difluoroethylamino)propyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430575
(S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2-(3-(2,2,2-trifluoroethylamino)propyl)-2H-pyrrole-1(5H)-carboxamide
CID 44430576
(S)-2-((S)-3-amino-4,4-difluorobutyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430578
(S)-2-((R)-3-amino-4,4-difluorobutyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44435377
1-[[4-(3-Cyanophenyl)phenyl]methyl]-3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]urea
CID 44437497
3-Isopropyl-1-(3-(phenylethynyl)benzyl)-1-(3-(trifluoromethyl)benzyl)urea
CID 53321522
1-Benzyl-3-isopropyl-1-(3-((3-(trifluoromethyl)phenyl)ethynyl)benzyl)urea
CID 53325475
Urea, N,N'-bis((2-fluorophenyl)phenylmethyl)-
CID 2851827

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 74065226) is 1-[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-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[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-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DWLIIONAHIQUPD-UHFFFAOYSA-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).
What are the key properties of 1-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[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-[1-(3-cyano-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 74065226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).