(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C12H16F3N5O2 — CID 94867422

IUPAC(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O2/c1-2-19-7-17-18-9(19)4-16-11(22)8-3-10(21)20(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,22)/t8-/m0/s1
InChIKeyKRHXQGYROKXPNH-QMMMGPOBSA-N
MW319.29 g/mol
LogP0.32
Rot. Bonds5

About (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 94867422) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID94867422
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O2/c1-2-19-7-17-18-9(19)4-16-11(22)8-3-10(21)20(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,22)/t8-/m0/s1
InChIKeyKRHXQGYROKXPNH-QMMMGPOBSA-N
XLogP0.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 94867422) is (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is KRHXQGYROKXPNH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-2-19-7-17-18-9(19)4-16-11(22)8-3-10(21)20(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,22)/t8-/m0/s1.
What are the key properties of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 319.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 94867422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).