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

C26H20F8N2O2 — CID 23582736

IUPAC1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)c1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H20F8N2O2/c1-15(37)17-9-19(11-20(27)10-17)24(13-16-5-3-2-4-6-16,36-23(38)35-14-25(29,30)31)18-7-8-22(28)21(12-18)26(32,33)34/h2-12H,13-14H2,1H3,(H2,35,36,38)/t24-/m1/s1
InChIKeyCRUMBHPBHUSCTJ-XMMPIXPASA-N
MW544.44 g/mol
LogP6.53
Rot. Bonds7

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

1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 23582736) has the molecular formula C26H20F8N2O2 and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID23582736
Molecular FormulaC26H20F8N2O2
Molecular Weight544.44 g/mol
Exact Mass544.14
IUPAC Name1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)c1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NCC(F)(F)F)c2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H20F8N2O2/c1-15(37)17-9-19(11-20(27)10-17)24(13-16-5-3-2-4-6-16,36-23(38)35-14-25(29,30)31)18-7-8-22(28)21(12-18)26(32,33)34/h2-12H,13-14H2,1H3,(H2,35,36,38)/t24-/m1/s1
InChIKeyCRUMBHPBHUSCTJ-XMMPIXPASA-N
XLogP6.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 162604508
1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 59459226
1-[(1R)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 59458663
1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 162604534
1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 59458957
ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]butanoate
CID 59459505
1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
CID 87152349
1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1,1-trifluoro-3-methylbutan-2-yl)urea
CID 87152018
4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide
CID 59459271
ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
CID 59459466
1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 59541308
N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 23581893

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 23582736) is 1-[(1R)-1-(3-acetyl-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-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is CC(=O)c1cc(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-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CRUMBHPBHUSCTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20F8N2O2/c1-15(37)17-9-19(11-20(27)10-17)24(13-16-5-3-2-4-6-16,36-23(38)35-14-25(29,30)31)18-7-8-22(28)21(12-18)26(32,33)34/h2-12H,13-14H2,1H3,(H2,35,36,38)/t24-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 544.44 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 23582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).