N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

C31H32Cl3N3O3S — CID 91069994

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(NC(=O)c3cc(Cc4ccc(Cl)cc4)cs3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C31H32Cl3N3O3S/c1-19(38)36-11-8-22(9-12-36)31(40)37-13-10-28(25(17-37)23-4-7-26(33)27(34)16-23)35-30(39)29-15-21(18-41-29)14-20-2-5-24(32)6-3-20/h2-7,15-16,18,22,25,28H,8-14,17H2,1H3,(H,35,39)
InChIKeyUUFRCOQHYKTLOX-UHFFFAOYSA-N
MW633.04 g/mol
LogP6.67
Rot. Bonds6

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 91069994) has the molecular formula C31H32Cl3N3O3S and a molecular weight of 633.04 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID91069994
Molecular FormulaC31H32Cl3N3O3S
Molecular Weight633.04 g/mol
Exact Mass631.12
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(NC(=O)c3cc(Cc4ccc(Cl)cc4)cs3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C31H32Cl3N3O3S/c1-19(38)36-11-8-22(9-12-36)31(40)37-13-10-28(25(17-37)23-4-7-26(33)27(34)16-23)35-30(39)29-15-21(18-41-29)14-20-2-5-24(32)6-3-20/h2-7,15-16,18,22,25,28H,8-14,17H2,1H3,(H,35,39)
InChIKeyUUFRCOQHYKTLOX-UHFFFAOYSA-N
XLogP6.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.04
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
CID 91210796
N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 91063172
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-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 90882659
1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 163935798
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (CID 91069994) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is CC(=O)N1CCC(C(=O)N2CCC(NC(=O)c3cc(Cc4ccc(Cl)cc4)cs3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is UUFRCOQHYKTLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl3N3O3S/c1-19(38)36-11-8-22(9-12-36)31(40)37-13-10-28(25(17-37)23-4-7-26(33)27(34)16-23)35-30(39)29-15-21(18-41-29)14-20-2-5-24(32)6-3-20/h2-7,15-16,18,22,25,28H,8-14,17H2,1H3,(H,35,39).
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 633.04 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).