N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C25H31N5O2 — CID 90541372

IUPACN-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCC(C)n1c(C2CCCN(C(=O)NC(c3ccccc3)c3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C25H31N5O2/c1-18(2)30-23(27-28(3)25(30)32)21-15-10-16-29(17-21)24(31)26-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,10,15-17H2,1-3H3,(H,26,31)
InChIKeyMEINZBLYIBRFLS-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.84
Rot. Bonds5

About N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 90541372) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID90541372
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCC(C)n1c(C2CCCN(C(=O)NC(c3ccccc3)c3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C25H31N5O2/c1-18(2)30-23(27-28(3)25(30)32)21-15-10-16-29(17-21)24(31)26-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,10,15-17H2,1-3H3,(H,26,31)
InChIKeyMEINZBLYIBRFLS-UHFFFAOYSA-N
XLogP3.84
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541272
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541122
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217
N-benzhydryl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882580
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541262
N-benzhydryl-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505520
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541193

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 90541372) is N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is CC(C)n1c(C2CCCN(C(=O)NC(c3ccccc3)c3ccccc3)C2)nn(C)c1=O.
What is the InChIKey of N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is MEINZBLYIBRFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18(2)30-23(27-28(3)25(30)32)21-15-10-16-29(17-21)24(31)26-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,10,15-17H2,1-3H3,(H,26,31).
What are the key properties of N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 90541372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).