N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

C27H28N6O2 — CID 3227330

IUPACN-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C27H28N6O2/c1-18-24(15-20-7-4-3-5-8-20)26(33-27(30-18)28-17-29-33)32-13-11-21(12-14-32)25(35)31-23-10-6-9-22(16-23)19(2)34/h3-10,16-17,21H,11-15H2,1-2H3,(H,31,35)
InChIKeyZJKDLPVJRWMMJD-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.08
Rot. Bonds6

About N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (PubChem CID 3227330) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
PubChem CID3227330
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C27H28N6O2/c1-18-24(15-20-7-4-3-5-8-20)26(33-27(30-18)28-17-29-33)32-13-11-21(12-14-32)25(35)31-23-10-6-9-22(16-23)19(2)34/h3-10,16-17,21H,11-15H2,1-2H3,(H,31,35)
InChIKeyZJKDLPVJRWMMJD-UHFFFAOYSA-N
XLogP4.08
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 46098796
(3R)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 7221296
[4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phosphonic acid
CID 162521892
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3227325
N-(3-acetylphenyl)-1-propanoylpiperidine-4-carboxamide
CID 113007816
N-(2-phenylethyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 43816956
6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098508
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (CID 3227330) is N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is CC(=O)c1cccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The InChIKey is ZJKDLPVJRWMMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-18-24(15-20-7-4-3-5-8-20)26(33-27(30-18)28-17-29-33)32-13-11-21(12-14-32)25(35)31-23-10-6-9-22(16-23)19(2)34/h3-10,16-17,21H,11-15H2,1-2H3,(H,31,35).
What are the key properties of N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).