4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide

C26H28Cl3N3O3 — CID 86631399

IUPAC4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl3N3O3/c1-30(25(34)17-2-5-20(27)6-3-17)24-10-13-32(26(35)18-8-11-31(16-33)12-9-18)15-21(24)19-4-7-22(28)23(29)14-19/h2-7,14,16,18,21,24H,8-13,15H2,1H3/t21-,24+/m0/s1
InChIKeyWGDPTZYXMXWZEG-XUZZJYLKSA-N
MW536.89 g/mol
LogP4.97
Rot. Bonds5

About 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide (PubChem CID 86631399) has the molecular formula C26H28Cl3N3O3 and a molecular weight of 536.89 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
PubChem CID86631399
Molecular FormulaC26H28Cl3N3O3
Molecular Weight536.89 g/mol
Exact Mass535.12
IUPAC Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl3N3O3/c1-30(25(34)17-2-5-20(27)6-3-17)24-10-13-32(26(35)18-8-11-31(16-33)12-9-18)15-21(24)19-4-7-22(28)23(29)14-19/h2-7,14,16,18,21,24H,8-13,15H2,1H3/t21-,24+/m0/s1
InChIKeyWGDPTZYXMXWZEG-XUZZJYLKSA-N
XLogP4.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
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
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
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-(1-acetyl-3-methylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68932516
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrate
CID 68933174
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-thiomorpholin-4-ylbenzamide
CID 68939066
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68930099
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
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 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide (CID 86631399) is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide?
The InChIKey is WGDPTZYXMXWZEG-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H28Cl3N3O3/c1-30(25(34)17-2-5-20(27)6-3-17)24-10-13-32(26(35)18-8-11-31(16-33)12-9-18)15-21(24)19-4-7-22(28)23(29)14-19/h2-7,14,16,18,21,24H,8-13,15H2,1H3/t21-,24+/m0/s1.
What are the key properties of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide?
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide has a molecular weight of 536.89 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 86631399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).