N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide

C35H36Cl2N4O4 — CID 91506357

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
SMILESCOCc1ccc(-c2ccc(C#N)cc2)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H36Cl2N4O4/c1-22(42)40-14-11-25(12-15-40)35(44)41-16-13-33(30(20-41)27-9-10-31(36)32(37)18-27)39-34(43)29-17-26(7-8-28(29)21-45-2)24-5-3-23(19-38)4-6-24/h3-10,17-18,25,30,33H,11-16,20-21H2,1-2H3,(H,39,43)
InChIKeyMYCMYXBIBZWQER-UHFFFAOYSA-N
MW647.60 g/mol
LogP6.05
Rot. Bonds7

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide (PubChem CID 91506357) has the molecular formula C35H36Cl2N4O4 and a molecular weight of 647.60 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
PubChem CID91506357
Molecular FormulaC35H36Cl2N4O4
Molecular Weight647.60 g/mol
Exact Mass646.21
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
SMILESCOCc1ccc(-c2ccc(C#N)cc2)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H36Cl2N4O4/c1-22(42)40-14-11-25(12-15-40)35(44)41-16-13-33(30(20-41)27-9-10-31(36)32(37)18-27)39-34(43)29-17-26(7-8-28(29)21-45-2)24-5-3-23(19-38)4-6-24/h3-10,17-18,25,30,33H,11-16,20-21H2,1-2H3,(H,39,43)
InChIKeyMYCMYXBIBZWQER-UHFFFAOYSA-N
XLogP6.05
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
CID 91210796
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]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 91069994
6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-cyano-5-fluoro-N-methylbenzamide
CID 68934093
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67057957
N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 91063172
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 90882659

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide (CID 91506357) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide is COCc1ccc(-c2ccc(C#N)cc2)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide?
The InChIKey is MYCMYXBIBZWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4O4/c1-22(42)40-14-11-25(12-15-40)35(44)41-16-13-33(30(20-41)27-9-10-31(36)32(37)18-27)39-34(43)29-17-26(7-8-28(29)21-45-2)24-5-3-23(19-38)4-6-24/h3-10,17-18,25,30,33H,11-16,20-21H2,1-2H3,(H,39,43).
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide has a molecular weight of 647.60 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide is sourced from PubChem (CID 91506357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).