(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide

C20H26ClN3O3 — CID 99787957

IUPAC(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H26ClN3O3/c1-13-6-11-24(17(12-13)18(22)25)20(27)15-7-9-23(10-8-15)19(26)14-2-4-16(21)5-3-14/h2-5,13,15,17H,6-12H2,1H3,(H2,22,25)/t13-,17+/m1/s1
InChIKeyPEILETNOZKOVGK-DYVFJYSZSA-N
MW391.90 g/mol
LogP2.30
Rot. Bonds3

About (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide

(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide (PubChem CID 99787957) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide
PubChem CID99787957
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H26ClN3O3/c1-13-6-11-24(17(12-13)18(22)25)20(27)15-7-9-23(10-8-15)19(26)14-2-4-16(21)5-3-14/h2-5,13,15,17H,6-12H2,1H3,(H2,22,25)/t13-,17+/m1/s1
InChIKeyPEILETNOZKOVGK-DYVFJYSZSA-N
XLogP2.30
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39952355
[2-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 55730027
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635159
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17119359
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
1-(4-chlorobenzoyl)-N,N-diethylpiperidine-4-carboxamide
CID 17119192
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide (CID 99787957) is (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide is C[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@H](C(N)=O)C1.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide?
The InChIKey is PEILETNOZKOVGK-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-13-6-11-24(17(12-13)18(22)25)20(27)15-7-9-23(10-8-15)19(26)14-2-4-16(21)5-3-14/h2-5,13,15,17H,6-12H2,1H3,(H2,22,25)/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide is sourced from PubChem (CID 99787957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).