1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea

C78H81F12N11O3S — CID 158239076

IUPAC1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea
SMILESCc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)s1.Cn1ccnc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H27F4N3O.C26H27F4N3OS.C25H27F4N5O/c28-23-15-22(27(29,30)31)16-24(17-23)32-26(35)34(19-21-9-5-2-6-10-21)25-11-13-33(14-12-25)18-20-7-3-1-4-8-20;1-18-7-8-24(35-18)17-32-11-9-23(10-12-32)33(16-19-5-3-2-4-6-19)25(34)31-22-14-20(26(28,29)30)13-21(27)15-22;1-32-12-9-30-23(32)17-33-10-7-22(8-11-33)34(16-18-5-3-2-4-6-18)24(35)31-21-14-19(25(27,28)29)13-20(26)15-21/h1-10,15-17,25H,11-14,18-19H2,(H,32,35);2-8,13-15,23H,9-12,16-17H2,1H3,(H,31,34);2-6,9,12-15,22H,7-8,10-11,16-17H2,1H3,(H,31,35)
InChIKeyGFIBIHWXPYYOBX-UHFFFAOYSA-N
MW1480.62 g/mol
LogP18.73
Rot. Bonds18

About 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea

1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea (PubChem CID 158239076) has the molecular formula C78H81F12N11O3S and a molecular weight of 1480.62 g/mol. Its IUPAC name is 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea
PubChem CID158239076
Molecular FormulaC78H81F12N11O3S
Molecular Weight1480.62 g/mol
Exact Mass1479.61
IUPAC Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea
SMILESCc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)s1.Cn1ccnc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H27F4N3O.C26H27F4N3OS.C25H27F4N5O/c28-23-15-22(27(29,30)31)16-24(17-23)32-26(35)34(19-21-9-5-2-6-10-21)25-11-13-33(14-12-25)18-20-7-3-1-4-8-20;1-18-7-8-24(35-18)17-32-11-9-23(10-12-32)33(16-19-5-3-2-4-6-19)25(34)31-22-14-20(26(28,29)30)13-21(27)15-22;1-32-12-9-30-23(32)17-33-10-7-22(8-11-33)34(16-18-5-3-2-4-6-18)24(35)31-21-14-19(25(27,28)29)13-20(26)15-21/h1-10,15-17,25H,11-14,18-19H2,(H,32,35);2-8,13-15,23H,9-12,16-17H2,1H3,(H,31,34);2-6,9,12-15,22H,7-8,10-11,16-17H2,1H3,(H,31,35)
InChIKeyGFIBIHWXPYYOBX-UHFFFAOYSA-N
XLogP18.73
TPSA124.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001480.62
LogP ≤ 518.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea with MolForge

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Related Compounds

1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 157164537
1-[1-(1,3-Benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea
CID 160694171

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea (CID 158239076) is 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea is Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)s1.Cn1ccnc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea?
The InChIKey is GFIBIHWXPYYOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O.C26H27F4N3OS.C25H27F4N5O/c28-23-15-22(27(29,30)31)16-24(17-23)32-26(35)34(19-21-9-5-2-6-10-21)25-11-13-33(14-12-25)18-20-7-3-1-4-8-20;1-18-7-8-24(35-18)17-32-11-9-23(10-12-32)33(16-19-5-3-2-4-6-19)25(34)31-22-14-20(26(28,29)30)13-21(27)15-22;1-32-12-9-30-23(32)17-33-10-7-22(8-11-33)34(16-18-5-3-2-4-6-18)24(35)31-21-14-19(25(27,28)29)13-20(26)15-21/h1-10,15-17,25H,11-14,18-19H2,(H,32,35);2-8,13-15,23H,9-12,16-17H2,1H3,(H,31,34);2-6,9,12-15,22H,7-8,10-11,16-17H2,1H3,(H,31,35).
What are the key properties of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea?
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea has a molecular weight of 1480.62 g/mol, XLogP of 18.73, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 158239076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).