[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

C20H27Cl2N5O — CID 119748666

IUPAC[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2Cc2ccccc2Cl)nnn1C1CCNCC1.Cl
InChIInChI=1S/C20H26ClN5O.ClH/c1-14-19(23-24-26(14)16-8-10-22-11-9-16)20(27)25-12-4-6-17(25)13-15-5-2-3-7-18(15)21;/h2-3,5,7,16-17,22H,4,6,8-13H2,1H3;1H
InChIKeySZPQCSKZXCIDFY-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.43
Rot. Bonds4

About [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (PubChem CID 119748666) has the molecular formula C20H27Cl2N5O and a molecular weight of 424.38 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
PubChem CID119748666
Molecular FormulaC20H27Cl2N5O
Molecular Weight424.38 g/mol
Exact Mass423.16
IUPAC Name[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2Cc2ccccc2Cl)nnn1C1CCNCC1.Cl
InChIInChI=1S/C20H26ClN5O.ClH/c1-14-19(23-24-26(14)16-8-10-22-11-9-16)20(27)25-12-4-6-17(25)13-15-5-2-3-7-18(15)21;/h2-3,5,7,16-17,22H,4,6,8-13H2,1H3;1H
InChIKeySZPQCSKZXCIDFY-UHFFFAOYSA-N
XLogP3.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 119721741
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119816937
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119860038
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
(4-benzylpiperidin-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119671865
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124698009
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 119721579
[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 124701146
[2-(1H-indol-2-yl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119776619

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (CID 119748666) is [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCCC2Cc2ccccc2Cl)nnn1C1CCNCC1.Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The InChIKey is SZPQCSKZXCIDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O.ClH/c1-14-19(23-24-26(14)16-8-10-22-11-9-16)20(27)25-12-4-6-17(25)13-15-5-2-3-7-18(15)21;/h2-3,5,7,16-17,22H,4,6,8-13H2,1H3;1H.
What are the key properties of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride has a molecular weight of 424.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119748666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).