N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide

C28H32Cl3N3O3 — CID 91063172

IUPACN-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
SMILESCC(=O)N1CCC(CC(=O)N2CCC(NC(=O)c3ccc(CCl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C28H32Cl3N3O3/c1-18(35)33-11-8-19(9-12-33)14-27(36)34-13-10-26(23(17-34)22-6-7-24(30)25(31)15-22)32-28(37)21-4-2-20(16-29)3-5-21/h2-7,15,19,23,26H,8-14,16-17H2,1H3,(H,32,37)
InChIKeyKGVWWHDULHESDZ-UHFFFAOYSA-N
MW564.94 g/mol
LogP5.50
Rot. Bonds6

About N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide

N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide (PubChem CID 91063172) has the molecular formula C28H32Cl3N3O3 and a molecular weight of 564.94 g/mol. Its IUPAC name is N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
PubChem CID91063172
Molecular FormulaC28H32Cl3N3O3
Molecular Weight564.94 g/mol
Exact Mass563.15
IUPAC NameN-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
SMILESCC(=O)N1CCC(CC(=O)N2CCC(NC(=O)c3ccc(CCl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C28H32Cl3N3O3/c1-18(35)33-11-8-19(9-12-33)14-27(36)34-13-10-26(23(17-34)22-6-7-24(30)25(31)15-22)32-28(37)21-4-2-20(16-29)3-5-21/h2-7,15,19,23,26H,8-14,16-17H2,1H3,(H,32,37)
InChIKeyKGVWWHDULHESDZ-UHFFFAOYSA-N
XLogP5.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 90882659
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 91069994
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
CID 91210796
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
CID 91506357
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
N-[2-[3-(4-acetylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 59764623
N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68930218

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?
The IUPAC name of N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide (CID 91063172) is N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?
The canonical SMILES for N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide is CC(=O)N1CCC(CC(=O)N2CCC(NC(=O)c3ccc(CCl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?
The InChIKey is KGVWWHDULHESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl3N3O3/c1-18(35)33-11-8-19(9-12-33)14-27(36)34-13-10-26(23(17-34)22-6-7-24(30)25(31)15-22)32-28(37)21-4-2-20(16-29)3-5-21/h2-7,15,19,23,26H,8-14,16-17H2,1H3,(H,32,37).
What are the key properties of N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?
N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide has a molecular weight of 564.94 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 91063172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).