1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C106H139F9N12O6 — CID 158024461

About 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158024461) has the molecular formula C106H139F9N12O6 and a molecular weight of 1848.34 g/mol. Its IUPAC name is 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 158024461
• Molecular Formula: C106H139F9N12O6
• Molecular Weight: 1848.34 g/mol
• Exact Mass: 1847.08
• IUPAC Name: 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: C=CC(=O)Cc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H36F3N3O2.C26H34F3N3O.C26H37N3O.C25H32F3N3O2/c1-4-9-21(3)34-16-14-26(15-17-34)35(20-23-11-7-6-10-22(23)18-27(36)5-2)28(37)33-25-13-8-12-24(19-25)29(30,31)32;1-25(2,3)14-17-31-15-12-23(13-16-31)32(19-20-8-5-4-6-9-20)24(33)30-22-11-7-10-21(18-22)26(27,28)29;1-5-9-22(4)28-16-14-25(15-17-28)29(19-23-10-7-6-8-11-23)26(30)27-24-13-12-20(2)21(3)18-24;1-3-7-19(2)30-16-14-22(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-21-10-12-23(13-11-21)33-25(26,27)28/h5-8,10-13,19,21,26H,2,4,9,14-18,20H2,1,3H3,(H,33,37);4-11,18,23H,12-17,19H2,1-3H3,(H,30,33);6-8,10-13,18,22,25H,5,9,14-17,19H2,1-4H3,(H,27,30);4-6,8-13,19,22H,3,7,14-18H2,1-2H3,(H,29,32)
• InChIKey: FGLBVRVIQRKTOL-UHFFFAOYSA-N
• XLogP: 25.59
• TPSA: 168.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1848.34
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 158024461) is 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CC(=O)Cc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is FGLBVRVIQRKTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O2.C26H34F3N3O.C26H37N3O.C25H32F3N3O2/c1-4-9-21(3)34-16-14-26(15-17-34)35(20-23-11-7-6-10-22(23)18-27(36)5-2)28(37)33-25-13-8-12-24(19-25)29(30,31)32;1-25(2,3)14-17-31-15-12-23(13-16-31)32(19-20-8-5-4-6-9-20)24(33)30-22-11-7-10-21(18-22)26(27,28)29;1-5-9-22(4)28-16-14-25(15-17-28)29(19-23-10-7-6-8-11-23)26(30)27-24-13-12-20(2)21(3)18-24;1-3-7-19(2)30-16-14-22(15-17-30)31(18-20-8-5-4-6-9-20)24(32)29-21-10-12-23(13-11-21)33-25(26,27)28/h5-8,10-13,19,21,26H,2,4,9,14-18,20H2,1,3H3,(H,33,37);4-11,18,23H,12-17,19H2,1-3H3,(H,30,33);6-8,10-13,18,22,25H,5,9,14-17,19H2,1-4H3,(H,27,30);4-6,8-13,19,22H,3,7,14-18H2,1-2H3,(H,29,32).

What are the key properties of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?

1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1848.34 g/mol, XLogP of 25.59, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158024461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).