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

C25H26Cl3N3O3 — CID 68937617

IUPACN-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCC(=O)NC1(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C25H26Cl3N3O3/c1-15(32)29-25(10-11-25)24(34)31-12-9-22(19(14-31)17-5-8-20(27)21(28)13-17)30(2)23(33)16-3-6-18(26)7-4-16/h3-8,13,19,22H,9-12,14H2,1-2H3,(H,29,32)/t19-,22+/m0/s1
InChIKeyDNAMBAGJMOWMPT-SIKLNZKXSA-N
MW522.86 g/mol
LogP4.77
Rot. Bonds5

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

N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (PubChem CID 68937617) has the molecular formula C25H26Cl3N3O3 and a molecular weight of 522.86 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
PubChem CID68937617
Molecular FormulaC25H26Cl3N3O3
Molecular Weight522.86 g/mol
Exact Mass521.10
IUPAC NameN-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide
SMILESCC(=O)NC1(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C25H26Cl3N3O3/c1-15(32)29-25(10-11-25)24(34)31-12-9-22(19(14-31)17-5-8-20(27)21(28)13-17)30(2)23(33)16-3-6-18(26)7-4-16/h3-8,13,19,22H,9-12,14H2,1-2H3,(H,29,32)/t19-,22+/m0/s1
InChIKeyDNAMBAGJMOWMPT-SIKLNZKXSA-N
XLogP4.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
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
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
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate
CID 68932315
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide (CID 68937617) is N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is CC(=O)NC1(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
The InChIKey is DNAMBAGJMOWMPT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H26Cl3N3O3/c1-15(32)29-25(10-11-25)24(34)31-12-9-22(19(14-31)17-5-8-20(27)21(28)13-17)30(2)23(33)16-3-6-18(26)7-4-16/h3-8,13,19,22H,9-12,14H2,1-2H3,(H,29,32)/t19-,22+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide?
N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide has a molecular weight of 522.86 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-acetamidocyclopropanecarbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 68937617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).