(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide

C20H26ClN5O2 — CID 42288735

IUPAC(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C20H26ClN5O2/c1-3-24(4-2)19(27)16-6-5-11-25(13-16)20(28)18-14-26(23-22-18)12-15-7-9-17(21)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3/t16-/m1/s1
InChIKeyNKLRRIUAMIEWPK-MRXNPFEDSA-N
MW403.91 g/mol
LogP2.70
Rot. Bonds6

About (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide

(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 42288735) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID42288735
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C20H26ClN5O2/c1-3-24(4-2)19(27)16-6-5-11-25(13-16)20(28)18-14-26(23-22-18)12-15-7-9-17(21)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3/t16-/m1/s1
InChIKeyNKLRRIUAMIEWPK-MRXNPFEDSA-N
XLogP2.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
1-(2,4-dichlorobenzoyl)-N,N-diethylpiperidine-3-carboxamide
CID 42695501
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
CID 3072460
N,N-diethyl-1-(2H-triazole-4-carbonyl)piperidine-3-carboxamide
CID 74232620
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
1-(6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl)-N,N-diethylpiperidine-3-carboxamide
CID 77087302
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
(3S)-N,N-diethyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1377142
(3R)-N,N-diethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 26457997
1-[(3,4-difluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2838224
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (CID 42288735) is (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is NKLRRIUAMIEWPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-3-24(4-2)19(27)16-6-5-11-25(13-16)20(28)18-14-26(23-22-18)12-15-7-9-17(21)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 42288735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).