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

C81H108F3N9O8 — CID 157131017

IUPACbis(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
SMILESC#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.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H34F3N3O2.2C26H37N3O3/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;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);2*6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeyAJBNVYFEFKIWHR-UHFFFAOYSA-N
MW1392.80 g/mol
LogP16.92
Rot. Bonds28

About 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

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 (PubChem CID 157131017) has the molecular formula C81H108F3N9O8 and a molecular weight of 1392.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157131017
Molecular FormulaC81H108F3N9O8
Molecular Weight1392.80 g/mol
Exact Mass1391.83
IUPAC Namebis(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
SMILESC#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.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H34F3N3O2.2C26H37N3O3/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;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);2*6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeyAJBNVYFEFKIWHR-UHFFFAOYSA-N
XLogP16.92
TPSA160.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.80
LogP ≤ 516.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-N-(2,4-difluorophenyl)-3-N-(2,4-dimethoxyphenyl)-5-phenylpiperidine-1,3-dicarboxamide
CID 42868453
1-N-(2,4-difluorophenyl)-3-N-(2,4-dimethoxyphenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 42868527
3-N-(2,4-dimethoxyphenyl)-1-N-(3,4-dimethylphenyl)-5-phenylpiperidine-1,3-dicarboxamide
CID 42868486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1.
What is the InChIKey of 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?
The InChIKey is AJBNVYFEFKIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O2.2C26H37N3O3/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;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);2*6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 1392.80 g/mol, XLogP of 16.92, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157131017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).