N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide

C33H34Cl3N3O3 — CID 68930218

IUPACN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H34Cl3N3O3/c1-38(32(41)22-11-14-24(34)15-12-22)30-17-18-39(20-26(30)23-13-16-27(35)28(36)19-23)33(42)25-9-5-6-10-29(25)37-31(40)21-7-3-2-4-8-21/h2-4,7-8,11-16,19,25-26,29-30H,5-6,9-10,17-18,20H2,1H3,(H,37,40)/t25-,26-,29+,30+/m0/s1
InChIKeyFBHMACFLLOYXCH-SRPPIYJJSA-N
MW627.01 g/mol
LogP7.09
Rot. Bonds6

About N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide

N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (PubChem CID 68930218) has the molecular formula C33H34Cl3N3O3 and a molecular weight of 627.01 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
PubChem CID68930218
Molecular FormulaC33H34Cl3N3O3
Molecular Weight627.01 g/mol
Exact Mass625.17
IUPAC NameN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H34Cl3N3O3/c1-38(32(41)22-11-14-24(34)15-12-22)30-17-18-39(20-26(30)23-13-16-27(35)28(36)19-23)33(42)25-9-5-6-10-29(25)37-31(40)21-7-3-2-4-8-21/h2-4,7-8,11-16,19,25-26,29-30H,5-6,9-10,17-18,20H2,1H3,(H,37,40)/t25-,26-,29+,30+/m0/s1
InChIKeyFBHMACFLLOYXCH-SRPPIYJJSA-N
XLogP7.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.01
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-1-(1-acetyl-3-methylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68932516
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
CID 86631399
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68930099
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68937617
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate
CID 68932315

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (CID 68930218) is N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The InChIKey is FBHMACFLLOYXCH-SRPPIYJJSA-N. The full InChI is InChI=1S/C33H34Cl3N3O3/c1-38(32(41)22-11-14-24(34)15-12-22)30-17-18-39(20-26(30)23-13-16-27(35)28(36)19-23)33(42)25-9-5-6-10-29(25)37-31(40)21-7-3-2-4-8-21/h2-4,7-8,11-16,19,25-26,29-30H,5-6,9-10,17-18,20H2,1H3,(H,37,40)/t25-,26-,29+,30+/m0/s1.
What are the key properties of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide has a molecular weight of 627.01 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 68930218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).