[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone

C21H28ClN5O — CID 45176404

IUPAC[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCCC(CN2CCCCC2)C1
InChIInChI=1S/C21H28ClN5O/c22-19-8-4-6-17(12-19)15-27-16-20(23-24-27)21(28)26-11-5-7-18(14-26)13-25-9-2-1-3-10-25/h4,6,8,12,16,18H,1-3,5,7,9-11,13-15H2
InChIKeyNTMPIFACCNECIV-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.32
Rot. Bonds5

About [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone

[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 45176404) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID45176404
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCCC(CN2CCCCC2)C1
InChIInChI=1S/C21H28ClN5O/c22-19-8-4-6-17(12-19)15-27-16-20(23-24-27)21(28)26-11-5-7-18(14-26)13-25-9-2-1-3-10-25/h4,6,8,12,16,18H,1-3,5,7,9-11,13-15H2
InChIKeyNTMPIFACCNECIV-UHFFFAOYSA-N
XLogP3.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26406283
(3R)-1-[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 42288735
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
1-[[1-[1-[(4-methoxyphenyl)methyl]triazole-4-carbonyl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 45188655
(1-benzyltriazol-4-yl)-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 71931378
4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
CID 25453569
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 95627873
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone (CID 45176404) is [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCCC(CN2CCCCC2)C1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is NTMPIFACCNECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-19-8-4-6-17(12-19)15-27-16-20(23-24-27)21(28)26-11-5-7-18(14-26)13-25-9-2-1-3-10-25/h4,6,8,12,16,18H,1-3,5,7,9-11,13-15H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 401.94 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45176404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).