1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C83H104Cl2F3N9O7 — CID 160889571

IUPAC1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H34F3N3O2.C28H33Cl2N3O2.C26H37N3O3/c1-3-5-8-16-34-17-14-26(15-18-34)35(21-23-11-7-6-10-22(23)19-27(36)4-2)28(37)33-25-13-9-12-24(20-25)29(30,31)32;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;1-5-9-20(2)28-16-14-22(15-17-28)29(19-21-10-7-6-8-11-21)26(30)27-24-13-12-23(31-3)18-25(24)32-4/h1,6-7,9-13,20,26H,4-5,8,14-19,21H2,2H3,(H,33,37);1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeySOBWXTIJSSEBDZ-UHFFFAOYSA-N
MW1467.70 g/mol
LogP17.96
Rot. Bonds29

About 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 160889571) has the molecular formula C83H104Cl2F3N9O7 and a molecular weight of 1467.70 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID160889571
Molecular FormulaC83H104Cl2F3N9O7
Molecular Weight1467.70 g/mol
Exact Mass1465.74
IUPAC Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H34F3N3O2.C28H33Cl2N3O2.C26H37N3O3/c1-3-5-8-16-34-17-14-26(15-18-34)35(21-23-11-7-6-10-22(23)19-27(36)4-2)28(37)33-25-13-9-12-24(20-25)29(30,31)32;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;1-5-9-20(2)28-16-14-22(15-17-28)29(19-21-10-7-6-8-11-21)26(30)27-24-13-12-23(31-3)18-25(24)32-4/h1,6-7,9-13,20,26H,4-5,8,14-19,21H2,2H3,(H,33,37);1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeySOBWXTIJSSEBDZ-UHFFFAOYSA-N
XLogP17.96
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001467.70
LogP ≤ 517.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Bis(1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea);1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 157131017
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;(4-ethylphenyl)-[4-[(4-methylphenyl)methylamino]piperidin-1-yl]methanone;1-[[2-[(E)-2-oxopent-3-enyl]phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 161026429

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 160889571) is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SOBWXTIJSSEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O2.C28H33Cl2N3O2.C26H37N3O3/c1-3-5-8-16-34-17-14-26(15-18-34)35(21-23-11-7-6-10-22(23)19-27(36)4-2)28(37)33-25-13-9-12-24(20-25)29(30,31)32;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;1-5-9-20(2)28-16-14-22(15-17-28)29(19-21-10-7-6-8-11-21)26(30)27-24-13-12-23(31-3)18-25(24)32-4/h1,6-7,9-13,20,26H,4-5,8,14-19,21H2,2H3,(H,33,37);1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30).
What are the key properties of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1467.70 g/mol, XLogP of 17.96, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 160889571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).