(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C21H20ClN5O2 — CID 29128462

IUPAC(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN5O2/c22-18-5-1-15(2-6-18)10-26-12-17(9-20(26)28)21(29)25-19-7-3-16(4-8-19)11-27-14-23-13-24-27/h1-8,13-14,17H,9-12H2,(H,25,29)/t17-/m1/s1
InChIKeyXQARZXOKMGPTFI-QGZVFWFLSA-N
MW409.88 g/mol
LogP2.97
Rot. Bonds6

About (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 29128462) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID29128462
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN5O2/c22-18-5-1-15(2-6-18)10-26-12-17(9-20(26)28)21(29)25-19-7-3-16(4-8-19)11-27-14-23-13-24-27/h1-8,13-14,17H,9-12H2,(H,25,29)/t17-/m1/s1
InChIKeyXQARZXOKMGPTFI-QGZVFWFLSA-N
XLogP2.97
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183765
1-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113183756
N-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2815650
1-[(4-chlorophenyl)methyl]-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650919
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
(3R)-N-(3-acetamidophenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29130415
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
N-(3-chloro-4-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 44777957
3-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119843462
N-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183590

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 29128462) is (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XQARZXOKMGPTFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-18-5-1-15(2-6-18)10-26-12-17(9-20(26)28)21(29)25-19-7-3-16(4-8-19)11-27-14-23-13-24-27/h1-8,13-14,17H,9-12H2,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 29128462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).