1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide

C18H21ClN6O — CID 155946711

IUPAC1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
SMILESCC1(C(=O)NCCn2ccnn2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H21ClN6O/c1-18(17(26)21-6-10-25-11-7-22-23-25)4-8-24(9-5-18)16-3-2-15(19)12-14(16)13-20/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,26)
InChIKeyICVCAGXILPFJAM-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.23
Rot. Bonds5

About 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 155946711) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID155946711
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
SMILESCC1(C(=O)NCCn2ccnn2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H21ClN6O/c1-18(17(26)21-6-10-25-11-7-22-23-25)4-8-24(9-5-18)16-3-2-15(19)12-14(16)13-20/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,26)
InChIKeyICVCAGXILPFJAM-UHFFFAOYSA-N
XLogP2.23
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide (CID 155946711) is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide is CC1(C(=O)NCCn2ccnn2)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is ICVCAGXILPFJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-18(17(26)21-6-10-25-11-7-22-23-25)4-8-24(9-5-18)16-3-2-15(19)12-14(16)13-20/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,21,26).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide?
1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 155946711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).