(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide

C17H14F4N6O2 — CID 128966598

IUPAC(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H14F4N6O2/c18-11-3-1-2-4-12(11)27-8-9(7-22-27)13-10(5-6-29-13)14(28)23-16-24-15(25-26-16)17(19,20)21/h1-4,7-8,10,13H,5-6H2,(H2,23,24,25,26,28)/t10-,13+/m0/s1
InChIKeyOKHBEDYWVXDTOC-GXFFZTMASA-N
MW410.33 g/mol
LogP2.86
Rot. Bonds4

About (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide

(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide (PubChem CID 128966598) has the molecular formula C17H14F4N6O2 and a molecular weight of 410.33 g/mol. Its IUPAC name is (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide
PubChem CID128966598
Molecular FormulaC17H14F4N6O2
Molecular Weight410.33 g/mol
Exact Mass410.11
IUPAC Name(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H14F4N6O2/c18-11-3-1-2-4-12(11)27-8-9(7-22-27)13-10(5-6-29-13)14(28)23-16-24-15(25-26-16)17(19,20)21/h1-4,7-8,10,13H,5-6H2,(H2,23,24,25,26,28)/t10-,13+/m0/s1
InChIKeyOKHBEDYWVXDTOC-GXFFZTMASA-N
XLogP2.86
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide (CID 128966598) is (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1.
What is the InChIKey of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide?
The InChIKey is OKHBEDYWVXDTOC-GXFFZTMASA-N. The full InChI is InChI=1S/C17H14F4N6O2/c18-11-3-1-2-4-12(11)27-8-9(7-22-27)13-10(5-6-29-13)14(28)23-16-24-15(25-26-16)17(19,20)21/h1-4,7-8,10,13H,5-6H2,(H2,23,24,25,26,28)/t10-,13+/m0/s1.
What are the key properties of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide?
(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide has a molecular weight of 410.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide is sourced from PubChem (CID 128966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).