(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide

C21H25N7O — CID 96557834

IUPAC(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C2)n1
InChIInChI=1S/C21H25N7O/c1-15-10-16(2)25-21(24-15)27-9-3-4-18(12-27)20(29)26-19-7-5-17(6-8-19)11-28-14-22-13-23-28/h5-8,10,13-14,18H,3-4,9,11-12H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyUMFMGTMKVGWPIQ-GOSISDBHSA-N
MW391.48 g/mol
LogP2.59
Rot. Bonds5

About (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide

(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 96557834) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID96557834
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C2)n1
InChIInChI=1S/C21H25N7O/c1-15-10-16(2)25-21(24-15)27-9-3-4-18(12-27)20(29)26-19-7-5-17(6-8-19)11-28-14-22-13-23-28/h5-8,10,13-14,18H,3-4,9,11-12H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyUMFMGTMKVGWPIQ-GOSISDBHSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3224330
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224267
N-phenyl-1-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperidine-3-carboxamide
CID 24615839
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443906
(3R)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443903
N-(4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223383
3-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119843462
N-(4-acetamidophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223397

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide (CID 96557834) is (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide is Cc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C2)n1.
What is the InChIKey of (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is UMFMGTMKVGWPIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N7O/c1-15-10-16(2)25-21(24-15)27-9-3-4-18(12-27)20(29)26-19-7-5-17(6-8-19)11-28-14-22-13-23-28/h5-8,10,13-14,18H,3-4,9,11-12H2,1-2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 96557834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).