(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide

C12H18F3N5O2 — CID 138000498

IUPAC(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O2/c1-7(12(13,14)15)17-11(21)20-5-8(22-3)4-9(20)10-18-16-6-19(10)2/h6-9H,4-5H2,1-3H3,(H,17,21)/t7-,8+,9-/m0/s1
InChIKeyJPHGDNQZNZEWGJ-YIZRAAEISA-N
MW321.30 g/mol
LogP1.24
Rot. Bonds3

About (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide

(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 138000498) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
PubChem CID138000498
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O2/c1-7(12(13,14)15)17-11(21)20-5-8(22-3)4-9(20)10-18-16-6-19(10)2/h6-9H,4-5H2,1-3H3,(H,17,21)/t7-,8+,9-/m0/s1
InChIKeyJPHGDNQZNZEWGJ-YIZRAAEISA-N
XLogP1.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide (CID 138000498) is (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide is CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N[C@@H](C)C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is JPHGDNQZNZEWGJ-YIZRAAEISA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-7(12(13,14)15)17-11(21)20-5-8(22-3)4-9(20)10-18-16-6-19(10)2/h6-9H,4-5H2,1-3H3,(H,17,21)/t7-,8+,9-/m0/s1.
What are the key properties of (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide?
(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 138000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).