1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C30H28F4N4O — CID 11376081

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H28F4N4O/c31-28-11-8-24(17-27(28)30(32,33)34)36-29(39)38(26-12-14-37(15-13-26)19-20-4-5-20)25-9-6-22(7-10-25)23-3-1-2-21(16-23)18-35/h1-3,6-11,16-17,20,26H,4-5,12-15,19H2,(H,36,39)
InChIKeyGRQMCEOLOUOYLX-UHFFFAOYSA-N
MW536.57 g/mol
LogP7.30
Rot. Bonds6

About 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11376081) has the molecular formula C30H28F4N4O and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID11376081
Molecular FormulaC30H28F4N4O
Molecular Weight536.57 g/mol
Exact Mass536.22
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H28F4N4O/c31-28-11-8-24(17-27(28)30(32,33)34)36-29(39)38(26-12-14-37(15-13-26)19-20-4-5-20)25-9-6-22(7-10-25)23-3-1-2-21(16-23)18-35/h1-3,6-11,16-17,20,26H,4-5,12-15,19H2,(H,36,39)
InChIKeyGRQMCEOLOUOYLX-UHFFFAOYSA-N
XLogP7.30
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
[4-[2-[4-[3-Cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
CID 118714496
4-Benzyl-1-[3-(3-cyanophenylaminocarbonylamino)prop-1-yl]piperidine
CID 9842640
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
CID 10113523
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(4-methyl-1-piperazinyl)butyl]-urea
CID 10128900
1-(3''-Cyano-biphenyl-4-yl)-1-(2-dimethylamino-ethyl)-3-(3-fluoro-4-trifluoromethyl-phenyl)-urea
CID 10140070
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(4-fluorophenyl)urea
CID 10159789
1-(3-Cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10161039
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl)-N-[4-(1-piperidinyl)butyl]urea
CID 10174940
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea
CID 10224210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 11376081) is 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is GRQMCEOLOUOYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O/c31-28-11-8-24(17-27(28)30(32,33)34)36-29(39)38(26-12-14-37(15-13-26)19-20-4-5-20)25-9-6-22(7-10-25)23-3-1-2-21(16-23)18-35/h1-3,6-11,16-17,20,26H,4-5,12-15,19H2,(H,36,39).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 536.57 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)phenyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11376081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).