4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine

C14H16F3N5O — CID 128978061

IUPAC4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N5O/c1-21-8-19-20-13(21)11-6-10(23-2)7-22(11)9-3-4-18-12(5-9)14(15,16)17/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyJQUFWAKDSMHWJJ-MNOVXSKESA-N
MW327.31 g/mol
LogP2.20
Rot. Bonds3

About 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine

4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine (PubChem CID 128978061) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine
PubChem CID128978061
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N5O/c1-21-8-19-20-13(21)11-6-10(23-2)7-22(11)9-3-4-18-12(5-9)14(15,16)17/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyJQUFWAKDSMHWJJ-MNOVXSKESA-N
XLogP2.20
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine (CID 128978061) is 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine is CO[C@@H]1C[C@@H](c2nncn2C)N(c2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is JQUFWAKDSMHWJJ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-21-8-19-20-13(21)11-6-10(23-2)7-22(11)9-3-4-18-12(5-9)14(15,16)17/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine?
4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 327.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 128978061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).