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

C77H103F6N9O4 — CID 159262344

IUPAC1-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
SMILESCC(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
InChIInChI=1S/C26H34F3N3O.C26H37N3O.C25H32F3N3O2/c1-25(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/h4-11,18,23H,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)
InChIKeyKWRCEBSESHUULU-UHFFFAOYSA-N
MW1332.72 g/mol
LogP18.90
Rot. Bonds21

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-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 (PubChem CID 159262344) has the molecular formula C77H103F6N9O4 and a molecular weight of 1332.72 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.

Molecular Properties

Compound Name1-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
PubChem CID159262344
Molecular FormulaC77H103F6N9O4
Molecular Weight1332.72 g/mol
Exact Mass1331.80
IUPAC Name1-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
SMILESCC(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
InChIInChI=1S/C26H34F3N3O.C26H37N3O.C25H32F3N3O2/c1-25(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/h4-11,18,23H,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)
InChIKeyKWRCEBSESHUULU-UHFFFAOYSA-N
XLogP18.90
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.72
LogP ≤ 518.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-butyl-1-(4-methoxyphenyl)urea
CID 9828988
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 9915116
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 9915117
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-cyclohexyl-1-(4-methoxyphenyl)urea
CID 9959855
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea
CID 21256635
1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 53847742
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 58576393
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea
CID 70303386
methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90907424
1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 91361800
1-(3-Fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
CID 129258044
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 130211441

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?
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 (CID 159262344) 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.
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?
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 is 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?
The InChIKey is KWRCEBSESHUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O.C26H37N3O.C25H32F3N3O2/c1-25(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/h4-11,18,23H,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-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 has a molecular weight of 1332.72 g/mol, XLogP of 18.90, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(3,3-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 is sourced from PubChem (CID 159262344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).