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

C62H66F10N4O6 — CID 161326189

IUPAC1-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
SMILESCC(C)(O)COc1cc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.CC1(C)CO1.O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(O)c1
InChIInChI=1S/C31H33F5N2O3.C27H25F5N2O2.C4H8O/c1-29(2,40)19-41-27-17-21(12-13-26(27)33)30(18-20-8-4-3-5-9-20,38-28(39)37-25-10-6-7-11-25)22-14-23(31(34,35)36)16-24(32)15-22;28-21-13-19(12-20(14-21)27(30,31)32)26(16-17-6-2-1-3-7-17,18-10-11-23(29)24(35)15-18)34-25(36)33-22-8-4-5-9-22;1-4(2)3-5-4/h3-5,8-9,12-17,25,40H,6-7,10-11,18-19H2,1-2H3,(H2,37,38,39);1-3,6-7,10-15,22,35H,4-5,8-9,16H2,(H2,33,34,36);3H2,1-2H3/t30-;26-;/m11./s1
InChIKeyVKUKWJSBYLDMSJ-ULPTVKKDSA-N
MW1153.21 g/mol
LogP14.07
Rot. Bonds15

About 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

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 (PubChem CID 161326189) has the molecular formula C62H66F10N4O6 and a molecular weight of 1153.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161326189
Molecular FormulaC62H66F10N4O6
Molecular Weight1153.21 g/mol
Exact Mass1152.48
IUPAC Name1-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
SMILESCC(C)(O)COc1cc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.CC1(C)CO1.O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(O)c1
InChIInChI=1S/C31H33F5N2O3.C27H25F5N2O2.C4H8O/c1-29(2,40)19-41-27-17-21(12-13-26(27)33)30(18-20-8-4-3-5-9-20,38-28(39)37-25-10-6-7-11-25)22-14-23(31(34,35)36)16-24(32)15-22;28-21-13-19(12-20(14-21)27(30,31)32)26(16-17-6-2-1-3-7-17,18-10-11-23(29)24(35)15-18)34-25(36)33-22-8-4-5-9-22;1-4(2)3-5-4/h3-5,8-9,12-17,25,40H,6-7,10-11,18-19H2,1-2H3,(H2,37,38,39);1-3,6-7,10-15,22,35H,4-5,8-9,16H2,(H2,33,34,36);3H2,1-2H3/t30-;26-;/m11./s1
InChIKeyVKUKWJSBYLDMSJ-ULPTVKKDSA-N
XLogP14.07
TPSA144.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.21
LogP ≤ 514.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 71195258
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
1-[1-[3-bromo-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 59541308
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58920647
6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
CID 59459040
1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 59458365
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940
ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
CID 158322412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)COc1cc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.CC1(C)CO1.O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(O)c1.
What is the InChIKey of 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?
The InChIKey is VKUKWJSBYLDMSJ-ULPTVKKDSA-N. The full InChI is InChI=1S/C31H33F5N2O3.C27H25F5N2O2.C4H8O/c1-29(2,40)19-41-27-17-21(12-13-26(27)33)30(18-20-8-4-3-5-9-20,38-28(39)37-25-10-6-7-11-25)22-14-23(31(34,35)36)16-24(32)15-22;28-21-13-19(12-20(14-21)27(30,31)32)26(16-17-6-2-1-3-7-17,18-10-11-23(29)24(35)15-18)34-25(36)33-22-8-4-5-9-22;1-4(2)3-5-4/h3-5,8-9,12-17,25,40H,6-7,10-11,18-19H2,1-2H3,(H2,37,38,39);1-3,6-7,10-15,22,35H,4-5,8-9,16H2,(H2,33,34,36);3H2,1-2H3/t30-;26-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1153.21 g/mol, XLogP of 14.07, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161326189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).