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

C78H99F3N8O6 — CID 161026429

IUPAC1-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
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)/C=C/C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1.CCc1ccc(C(=O)N2CCC(NCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H34F3N3O2.C26H37N3O3.C22H28N2O/c1-3-5-8-17-35-18-15-27(16-19-35)36(22-24-12-7-6-11-23(24)20-28(37)10-4-2)29(38)34-26-14-9-13-25(21-26)30(31,32)33;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;1-3-18-8-10-20(11-9-18)22(25)24-14-12-21(13-15-24)23-16-19-6-4-17(2)5-7-19/h1,4,6-7,9-14,21,27H,5,8,15-20,22H2,2H3,(H,34,38);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30);4-11,21,23H,3,12-16H2,1-2H3/b10-4+;;
InChIKeyTZAPWWZGKYJPJO-JPRUNYMKSA-N
MW1301.69 g/mol
LogP15.65
Rot. Bonds24

About 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

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 (PubChem CID 161026429) has the molecular formula C78H99F3N8O6 and a molecular weight of 1301.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161026429
Molecular FormulaC78H99F3N8O6
Molecular Weight1301.69 g/mol
Exact Mass1300.76
IUPAC Name1-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
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)/C=C/C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1.CCc1ccc(C(=O)N2CCC(NCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H34F3N3O2.C26H37N3O3.C22H28N2O/c1-3-5-8-17-35-18-15-27(16-19-35)36(22-24-12-7-6-11-23(24)20-28(37)10-4-2)29(38)34-26-14-9-13-25(21-26)30(31,32)33;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;1-3-18-8-10-20(11-9-18)22(25)24-14-12-21(13-15-24)23-16-19-6-4-17(2)5-7-19/h1,4,6-7,9-14,21,27H,5,8,15-20,22H2,2H3,(H,34,38);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30);4-11,21,23H,3,12-16H2,1-2H3/b10-4+;;
InChIKeyTZAPWWZGKYJPJO-JPRUNYMKSA-N
XLogP15.65
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.69
LogP ≤ 515.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;(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 with MolForge

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Related Compounds

4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 11296367
N-[1-[4-[2,6-diethoxy-N-(ethylcarbamoyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949224
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
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide;N-(2-methoxyphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
CID 160125310
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
3-[2-(N-[(E)-1-[[amino-(methylideneamino)methylidene]amino]prop-1-enyl]-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 173837086
2-[[1-(2,4-dimethoxyphenyl)-3-(4-fluorobenzoyl)-6-oxo-2-pyridinyl]amino]-N-(3-phenylphenyl)acetamide
CID 11548737
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 158189725
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
CID 1067277
N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 3812424
2-(4-benzylpiperidino)-5-{[(2,4-dimethoxyanilino)carbonyl]amino}-N~1~-phenethylbenzamide
CID 42659008
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 42753033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCCN1CCC(N(Cc2ccccc2CC(=O)/C=C/C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)CC1.CCc1ccc(C(=O)N2CCC(NCc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is TZAPWWZGKYJPJO-JPRUNYMKSA-N. The full InChI is InChI=1S/C30H34F3N3O2.C26H37N3O3.C22H28N2O/c1-3-5-8-17-35-18-15-27(16-19-35)36(22-24-12-7-6-11-23(24)20-28(37)10-4-2)29(38)34-26-14-9-13-25(21-26)30(31,32)33;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;1-3-18-8-10-20(11-9-18)22(25)24-14-12-21(13-15-24)23-16-19-6-4-17(2)5-7-19/h1,4,6-7,9-14,21,27H,5,8,15-20,22H2,2H3,(H,34,38);6-8,10-13,18,20,22H,5,9,14-17,19H2,1-4H3,(H,27,30);4-11,21,23H,3,12-16H2,1-2H3/b10-4+;;.
What are the key properties of 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?
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 has a molecular weight of 1301.69 g/mol, XLogP of 15.65, 24 rotatable bonds, 3 hydrogen bond donors, and 9 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;(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 is sourced from PubChem (CID 161026429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).