1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide

C24H27N5O2 — CID 42402150

IUPAC1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CC1=O
InChIInChI=1S/C24H27N5O2/c1-3-28-16-18(14-22(28)30)15-27(2)24(31)21-17-29(26-25-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,23H,3,14-16H2,1-2H3/t18-/m1/s1
InChIKeyJTGGUUAKOOEXSV-GOSISDBHSA-N
MW417.51 g/mol
LogP2.86
Rot. Bonds7

About 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide

1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide (PubChem CID 42402150) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide
PubChem CID42402150
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CC1=O
InChIInChI=1S/C24H27N5O2/c1-3-28-16-18(14-22(28)30)15-27(2)24(31)21-17-29(26-25-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,23H,3,14-16H2,1-2H3/t18-/m1/s1
InChIKeyJTGGUUAKOOEXSV-GOSISDBHSA-N
XLogP2.86
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide (CID 42402150) is 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide is CCN1C[C@@H](CN(C)C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CC1=O.
What is the InChIKey of 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide?
The InChIKey is JTGGUUAKOOEXSV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-28-16-18(14-22(28)30)15-27(2)24(31)21-17-29(26-25-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,23H,3,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide?
1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 42402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).