1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide

C19H20ClN7O — CID 155947070

IUPAC1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCCn2cnc(C#N)n2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C19H20ClN7O/c1-19(18(28)23-6-9-27-13-24-17(12-22)25-27)4-7-26(8-5-19)16-3-2-15(20)10-14(16)11-21/h2-3,10,13H,4-9H2,1H3,(H,23,28)
InChIKeyYFDQDNKSXRYLCM-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide (PubChem CID 155947070) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide
PubChem CID155947070
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCCn2cnc(C#N)n2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C19H20ClN7O/c1-19(18(28)23-6-9-27-13-24-17(12-22)25-27)4-7-26(8-5-19)16-3-2-15(20)10-14(16)11-21/h2-3,10,13H,4-9H2,1H3,(H,23,28)
InChIKeyYFDQDNKSXRYLCM-UHFFFAOYSA-N
XLogP2.10
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
CID 155946711
1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
CID 166240020
1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 155946894
1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide
CID 155952897
1-(4-chloro-2-cyanophenyl)-4-methyl-N-(8-methylimidazo[1,2-a]pyridin-6-yl)piperidine-4-carboxamide
CID 155947783
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086
N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
CID 154758829
1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 126841222
1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595788
1-(4-chloro-2-cyanophenyl)-N-propylpiperidine-3-carboxamide
CID 133286024

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide (CID 155947070) is 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide is CC1(C(=O)NCCn2cnc(C#N)n2)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is YFDQDNKSXRYLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-19(18(28)23-6-9-27-13-24-17(12-22)25-27)4-7-26(8-5-19)16-3-2-15(20)10-14(16)11-21/h2-3,10,13H,4-9H2,1H3,(H,23,28).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide?
1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 155947070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).