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

C24H26Cl3N3O3 — CID 68930099

IUPAC4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](O)CN2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N3O3/c1-29(23(32)14-2-5-16(25)6-3-14)22-8-9-30(24(33)21-11-17(31)12-28-21)13-18(22)15-4-7-19(26)20(27)10-15/h2-7,10,17-18,21-22,28,31H,8-9,11-13H2,1H3/t17-,18+,21-,22-/m1/s1
InChIKeyGTBVAXQBBNMRBH-GMQQQROESA-N
MW510.85 g/mol
LogP3.83
Rot. Bonds4

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

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide (PubChem CID 68930099) has the molecular formula C24H26Cl3N3O3 and a molecular weight of 510.85 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
PubChem CID68930099
Molecular FormulaC24H26Cl3N3O3
Molecular Weight510.85 g/mol
Exact Mass509.10
IUPAC Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](O)CN2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N3O3/c1-29(23(32)14-2-5-16(25)6-3-14)22-8-9-30(24(33)21-11-17(31)12-28-21)13-18(22)15-4-7-19(26)20(27)10-15/h2-7,10,17-18,21-22,28,31H,8-9,11-13H2,1H3/t17-,18+,21-,22-/m1/s1
InChIKeyGTBVAXQBBNMRBH-GMQQQROESA-N
XLogP3.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-formylpiperidine-4-carbonyl)piperidin-4-yl]-N-methylbenzamide
CID 86631399
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-(2-oxopropyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68937549
N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68930218
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
CID 68937617
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-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
CID 68933912
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-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrate
CID 68933174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide (CID 68930099) is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](O)CN2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The InChIKey is GTBVAXQBBNMRBH-GMQQQROESA-N. The full InChI is InChI=1S/C24H26Cl3N3O3/c1-29(23(32)14-2-5-16(25)6-3-14)22-8-9-30(24(33)21-11-17(31)12-28-21)13-18(22)15-4-7-19(26)20(27)10-15/h2-7,10,17-18,21-22,28,31H,8-9,11-13H2,1H3/t17-,18+,21-,22-/m1/s1.
What are the key properties of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide?
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide has a molecular weight of 510.85 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 68930099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).