N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

C20H28ClN5O — CID 119799876

IUPACN-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)c2ccc(Cl)cc2)nnn1C1CCNCC1
InChIInChI=1S/C20H28ClN5O/c1-13(2)12-18(15-4-6-16(21)7-5-15)23-20(27)19-14(3)26(25-24-19)17-8-10-22-11-9-17/h4-7,13,17-18,22H,8-12H2,1-3H3,(H,23,27)
InChIKeyRDQODGOJZXIFRF-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.68
Rot. Bonds6

About N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119799876) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119799876
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC NameN-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)c2ccc(Cl)cc2)nnn1C1CCNCC1
InChIInChI=1S/C20H28ClN5O/c1-13(2)12-18(15-4-6-16(21)7-5-15)23-20(27)19-14(3)26(25-24-19)17-8-10-22-11-9-17/h4-7,13,17-18,22H,8-12H2,1-3H3,(H,23,27)
InChIKeyRDQODGOJZXIFRF-UHFFFAOYSA-N
XLogP3.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119689369
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119689368
N-[1-(3-chlorophenyl)propyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119716504
5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119851514
N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119692408
5-methyl-N-(3-methylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119678385
N-[3-(4-chlorophenyl)butan-2-yl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119807677
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119692488
N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
N-[cyclopentyl-(4-fluorophenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119735344
5-methyl-1-piperidin-4-yl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]triazole-4-carboxamide;hydrochloride
CID 119809122
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119799876) is N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is Cc1c(C(=O)NC(CC(C)C)c2ccc(Cl)cc2)nnn1C1CCNCC1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is RDQODGOJZXIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-13(2)12-18(15-4-6-16(21)7-5-15)23-20(27)19-14(3)26(25-24-19)17-8-10-22-11-9-17/h4-7,13,17-18,22H,8-12H2,1-3H3,(H,23,27).
What are the key properties of N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 389.93 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119799876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).