4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide

C22H21Cl3N2O2 — CID 68935139

IUPAC4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
SMILESC=CC(=O)N1CC[C@@H](N(C)C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl3N2O2/c1-3-21(28)27-11-10-20(17(13-27)15-6-9-18(24)19(25)12-15)26(2)22(29)14-4-7-16(23)8-5-14/h3-9,12,17,20H,1,10-11,13H2,2H3/t17-,20+/m0/s1
InChIKeyKAEWNGHYUSFOKO-FXAWDEMLSA-N
MW451.78 g/mol
LogP5.29
Rot. Bonds4

About 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide (PubChem CID 68935139) has the molecular formula C22H21Cl3N2O2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
PubChem CID68935139
Molecular FormulaC22H21Cl3N2O2
Molecular Weight451.78 g/mol
Exact Mass450.07
IUPAC Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
SMILESC=CC(=O)N1CC[C@@H](N(C)C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl3N2O2/c1-3-21(28)27-11-10-20(17(13-27)15-6-9-18(24)19(25)12-15)26(2)22(29)14-4-7-16(23)8-5-14/h3-9,12,17,20H,1,10-11,13H2,2H3/t17-,20+/m0/s1
InChIKeyKAEWNGHYUSFOKO-FXAWDEMLSA-N
XLogP5.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(1-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
CID 86631399
N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68937617
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-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68930099
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
N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68930218
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
CID 68933912

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide (CID 68935139) is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide is C=CC(=O)N1CC[C@@H](N(C)C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide?
The InChIKey is KAEWNGHYUSFOKO-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H21Cl3N2O2/c1-3-21(28)27-11-10-20(17(13-27)15-6-9-18(24)19(25)12-15)26(2)22(29)14-4-7-16(23)8-5-14/h3-9,12,17,20H,1,10-11,13H2,2H3/t17-,20+/m0/s1.
What are the key properties of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide?
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide has a molecular weight of 451.78 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 68935139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).