1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

C28H24BrF7N2O — CID 59541308

IUPAC1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(Br)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H24BrF7N2O/c29-21-13-19(12-20(14-21)27(31,32)33)26(16-17-6-2-1-3-7-17,38-25(39)37-22-8-4-5-9-22)18-10-11-24(30)23(15-18)28(34,35)36/h1-3,6-7,10-15,22H,4-5,8-9,16H2,(H2,37,38,39)
InChIKeyTVPXOSFTTFLZRR-UHFFFAOYSA-N
MW617.40 g/mol
LogP8.35
Rot. Bonds6

About 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 59541308) has the molecular formula C28H24BrF7N2O and a molecular weight of 617.40 g/mol. Its IUPAC name is 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
PubChem CID59541308
Molecular FormulaC28H24BrF7N2O
Molecular Weight617.40 g/mol
Exact Mass616.10
IUPAC Name1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(Br)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H24BrF7N2O/c29-21-13-19(12-20(14-21)27(31,32)33)26(16-17-6-2-1-3-7-17,38-25(39)37-22-8-4-5-9-22)18-10-11-24(30)23(15-18)28(34,35)36/h1-3,6-7,10-15,22H,4-5,8-9,16H2,(H2,37,38,39)
InChIKeyTVPXOSFTTFLZRR-UHFFFAOYSA-N
XLogP8.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.40
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 66791218
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 59459180
1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162553691
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
CID 59459040
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940
1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 59459456
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 71195258
1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 87757127
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
1-cyclopentyl-3-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea;1-cyclopentyl-3-[(1R)-1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea;2,2-dimethyloxirane
CID 161326189

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 59541308) is 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(Br)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
The InChIKey is TVPXOSFTTFLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF7N2O/c29-21-13-19(12-20(14-21)27(31,32)33)26(16-17-6-2-1-3-7-17,38-25(39)37-22-8-4-5-9-22)18-10-11-24(30)23(15-18)28(34,35)36/h1-3,6-7,10-15,22H,4-5,8-9,16H2,(H2,37,38,39).
What are the key properties of 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?
1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 617.40 g/mol, XLogP of 8.35, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 59541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).