5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

C15H23F3N4O — CID 128979666

IUPAC5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C15H23F3N4O/c1-23-12-6-13(14-19-9-20-21-14)22(8-12)7-10-2-4-11(5-3-10)15(16,17)18/h9-13H,2-8H2,1H3,(H,19,20,21)/t10?,11?,12-,13+/m1/s1
InChIKeyGJSIZSJFENYFJW-TUUUFIMRSA-N
MW332.37 g/mol
LogP2.94
Rot. Bonds4

About 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979666) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979666
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C15H23F3N4O/c1-23-12-6-13(14-19-9-20-21-14)22(8-12)7-10-2-4-11(5-3-10)15(16,17)18/h9-13H,2-8H2,1H3,(H,19,20,21)/t10?,11?,12-,13+/m1/s1
InChIKeyGJSIZSJFENYFJW-TUUUFIMRSA-N
XLogP2.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979666) is 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is GJSIZSJFENYFJW-TUUUFIMRSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-23-12-6-13(14-19-9-20-21-14)22(8-12)7-10-2-4-11(5-3-10)15(16,17)18/h9-13H,2-8H2,1H3,(H,19,20,21)/t10?,11?,12-,13+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 332.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).