(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C21H21N5O2 — CID 29128951

IUPAC(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H21N5O2/c27-20-10-18(13-25(20)11-16-4-2-1-3-5-16)21(28)24-19-8-6-17(7-9-19)12-26-15-22-14-23-26/h1-9,14-15,18H,10-13H2,(H,24,28)/t18-/m0/s1
InChIKeyGFZZMOKIRRCSAO-SFHVURJKSA-N
MW375.43 g/mol
LogP2.31
Rot. Bonds6

About (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 29128951) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID29128951
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H21N5O2/c27-20-10-18(13-25(20)11-16-4-2-1-3-5-16)21(28)24-19-8-6-17(7-9-19)12-26-15-22-14-23-26/h1-9,14-15,18H,10-13H2,(H,24,28)/t18-/m0/s1
InChIKeyGFZZMOKIRRCSAO-SFHVURJKSA-N
XLogP2.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128462
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
1-benzyl-N-[4-(difluoromethylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 24819833
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
(3R)-1-benzyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2506973
(3R)-1-benzyl-N-[4-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8502653
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108923152

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 29128951) is (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is GFZZMOKIRRCSAO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20-10-18(13-25(20)11-16-4-2-1-3-5-16)21(28)24-19-8-6-17(7-9-19)12-26-15-22-14-23-26/h1-9,14-15,18H,10-13H2,(H,24,28)/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 29128951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).