1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide

C24H27N5O2 — CID 42457776

IUPAC1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)N(C[C@H]1CCC(=O)N1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H27N5O2/c1-17(2)28(15-20-13-14-22(30)25-20)24(31)21-16-29(27-26-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyOBUKSLIGZCSADC-HXUWFJFHSA-N
MW417.51 g/mol
LogP3.05
Rot. Bonds7

About 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide

1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 42457776) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID42457776
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)N(C[C@H]1CCC(=O)N1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H27N5O2/c1-17(2)28(15-20-13-14-22(30)25-20)24(31)21-16-29(27-26-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyOBUKSLIGZCSADC-HXUWFJFHSA-N
XLogP3.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide (CID 42457776) is 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide is CC(C)N(C[C@H]1CCC(=O)N1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is OBUKSLIGZCSADC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17(2)28(15-20-13-14-22(30)25-20)24(31)21-16-29(27-26-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide?
1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 42457776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).