[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride

C22H29Cl3N6O — CID 23285086

IUPAC[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
SMILESCN(CCc1cccnc1)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H26N6O.3ClH/c1-26(12-8-18-3-2-11-23-15-18)20-9-13-27(14-10-20)22(29)19-4-6-21(7-5-19)28-17-24-16-25-28;;;/h2-7,11,15-17,20H,8-10,12-14H2,1H3;3*1H
InChIKeyUUFKQRMPELOCGY-UHFFFAOYSA-N
MW499.87 g/mol
LogP3.71
Rot. Bonds6

About [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride

[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride (PubChem CID 23285086) has the molecular formula C22H29Cl3N6O and a molecular weight of 499.87 g/mol. Its IUPAC name is [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride.

Molecular Properties

Compound Name[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
PubChem CID23285086
Molecular FormulaC22H29Cl3N6O
Molecular Weight499.87 g/mol
Exact Mass498.15
IUPAC Name[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
SMILESCN(CCc1cccnc1)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H26N6O.3ClH/c1-26(12-8-18-3-2-11-23-15-18)20-9-13-27(14-10-20)22(29)19-4-6-21(7-5-19)28-17-24-16-25-28;;;/h2-7,11,15-17,20H,8-10,12-14H2,1H3;3*1H
InChIKeyUUFKQRMPELOCGY-UHFFFAOYSA-N
XLogP3.71
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285087
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285036
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 23285129
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
4-[methyl(2-pyridin-3-ylethyl)amino]cyclohexan-1-one
CID 79119944
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
1,1,3-trimethyl-3-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 23285019
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 33304479
[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154909016
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?
The IUPAC name of [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride (CID 23285086) is [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride.
What is the SMILES notation for [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?
The canonical SMILES for [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride is CN(CCc1cccnc1)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?
The InChIKey is UUFKQRMPELOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.3ClH/c1-26(12-8-18-3-2-11-23-15-18)20-9-13-27(14-10-20)22(29)19-4-6-21(7-5-19)28-17-24-16-25-28;;;/h2-7,11,15-17,20H,8-10,12-14H2,1H3;3*1H.
What are the key properties of [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride has a molecular weight of 499.87 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride is sourced from PubChem (CID 23285086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).