N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C21H25N7O — CID 90600321

IUPACN-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
InChIInChI=1S/C21H25N7O/c1-15(2)16-3-5-18(6-4-16)26-21(29)17-7-9-27(10-8-17)19-11-20(24-13-23-19)28-14-22-12-25-28/h3-6,11-15,17H,7-10H2,1-2H3,(H,26,29)
InChIKeyAQDLAERZGARNAO-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.04
Rot. Bonds5

About N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600321) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90600321
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
InChIInChI=1S/C21H25N7O/c1-15(2)16-3-5-18(6-4-16)26-21(29)17-7-9-27(10-8-17)19-11-20(24-13-23-19)28-14-22-12-25-28/h3-6,11-15,17H,7-10H2,1-2H3,(H,26,29)
InChIKeyAQDLAERZGARNAO-UHFFFAOYSA-N
XLogP3.04
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832
N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810857
N-(4-methoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168353
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168588
N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600467

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600321) is N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is CC(C)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is AQDLAERZGARNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-15(2)16-3-5-18(6-4-16)26-21(29)17-7-9-27(10-8-17)19-11-20(24-13-23-19)28-14-22-12-25-28/h3-6,11-15,17H,7-10H2,1-2H3,(H,26,29).
What are the key properties of N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).