(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H20FN5O2 — CID 97075148

IUPAC(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ncnn1C)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O2/c1-21(9-14-19-10-20-23(14)3)17(25)13-8-15(24)22(2)16(13)11-4-6-12(18)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyYVBAKNNRJJLXMJ-BBRMVZONSA-N
MW345.38 g/mol
LogP1.13
Rot. Bonds4

About (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97075148) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97075148
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ncnn1C)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O2/c1-21(9-14-19-10-20-23(14)3)17(25)13-8-15(24)22(2)16(13)11-4-6-12(18)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyYVBAKNNRJJLXMJ-BBRMVZONSA-N
XLogP1.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 97075148) is (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide is CN(Cc1ncnn1C)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YVBAKNNRJJLXMJ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-21(9-14-19-10-20-23(14)3)17(25)13-8-15(24)22(2)16(13)11-4-6-12(18)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
(2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97075148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).