2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone

C23H24F3N5O — CID 92615622

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC[C@@H]2c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H24F3N5O/c1-15-28-16(2)31(29-15)14-22(32)30-10-4-7-21(30)20-9-8-18(13-27-20)11-17-5-3-6-19(12-17)23(24,25)26/h3,5-6,8-9,12-13,21H,4,7,10-11,14H2,1-2H3/t21-/m1/s1
InChIKeyAOUYSPZSYSAVFW-OAQYLSRUSA-N
MW443.47 g/mol
LogP4.26
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 92615622) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID92615622
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC[C@@H]2c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H24F3N5O/c1-15-28-16(2)31(29-15)14-22(32)30-10-4-7-21(30)20-9-8-18(13-27-20)11-17-5-3-6-19(12-17)23(24,25)26/h3,5-6,8-9,12-13,21H,4,7,10-11,14H2,1-2H3/t21-/m1/s1
InChIKeyAOUYSPZSYSAVFW-OAQYLSRUSA-N
XLogP4.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 92615622) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCC[C@@H]2c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is AOUYSPZSYSAVFW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-15-28-16(2)31(29-15)14-22(32)30-10-4-7-21(30)20-9-8-18(13-27-20)11-17-5-3-6-19(12-17)23(24,25)26/h3,5-6,8-9,12-13,21H,4,7,10-11,14H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 443.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).