1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea

C80H84F11N9O4 — CID 159713111

IUPAC1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCC1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.COc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1.N#Cc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H26F4N4O.C28H29F4N3O2.C24H29F3N2O/c29-24-14-23(28(30,31)32)15-25(16-24)34-27(37)36(19-20-5-2-1-3-6-20)26-9-11-35(12-10-26)18-22-8-4-7-21(13-22)17-33;1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;1-2-7-18-12-14-22(15-13-18)29(17-19-8-4-3-5-9-19)23(30)28-21-11-6-10-20(16-21)24(25,26)27/h1-8,13-16,26H,9-12,18-19H2,(H,34,37);2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36);3-6,8-11,16,18,22H,2,7,12-15,17H2,1H3,(H,28,30)
InChIKeyMZBZFWWBPBYDGP-UHFFFAOYSA-N
MW1444.59 g/mol
LogP20.07
Rot. Bonds19

About 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159713111) has the molecular formula C80H84F11N9O4 and a molecular weight of 1444.59 g/mol. Its IUPAC name is 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID159713111
Molecular FormulaC80H84F11N9O4
Molecular Weight1444.59 g/mol
Exact Mass1443.65
IUPAC Name1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCC1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.COc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1.N#Cc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H26F4N4O.C28H29F4N3O2.C24H29F3N2O/c29-24-14-23(28(30,31)32)15-25(16-24)34-27(37)36(19-20-5-2-1-3-6-20)26-9-11-35(12-10-26)18-22-8-4-7-21(13-22)17-33;1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;1-2-7-18-12-14-22(15-13-18)29(17-19-8-4-3-5-9-19)23(30)28-21-11-6-10-20(16-21)24(25,26)27/h1-8,13-16,26H,9-12,18-19H2,(H,34,37);2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36);3-6,8-11,16,18,22H,2,7,12-15,17H2,1H3,(H,28,30)
InChIKeyMZBZFWWBPBYDGP-UHFFFAOYSA-N
XLogP20.07
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.59
LogP ≤ 520.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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3-(3-cyanophenyl)-1-cyclopropyl-1-[(2-methoxyphenyl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 159713111) is 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea is CCCC1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.COc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1.N#Cc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MZBZFWWBPBYDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O.C28H29F4N3O2.C24H29F3N2O/c29-24-14-23(28(30,31)32)15-25(16-24)34-27(37)36(19-20-5-2-1-3-6-20)26-9-11-35(12-10-26)18-22-8-4-7-21(13-22)17-33;1-37-26-9-5-8-21(14-26)18-34-12-10-25(11-13-34)35(19-20-6-3-2-4-7-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;1-2-7-18-12-14-22(15-13-18)29(17-19-8-4-3-5-9-19)23(30)28-21-11-6-10-20(16-21)24(25,26)27/h1-8,13-16,26H,9-12,18-19H2,(H,34,37);2-9,14-17,25H,10-13,18-19H2,1H3,(H,33,36);3-6,8-11,16,18,22H,2,7,12-15,17H2,1H3,(H,28,30).
What are the key properties of 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1444.59 g/mol, XLogP of 20.07, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159713111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).