2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid

C26H22ClF3N8O6 — CID 157089187

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C1CCCN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)O)C1
InChIInChI=1S/C26H22ClF3N8O6/c27-15-7-5-14(6-8-15)20-34-37(25(44)36(20)12-18(40)26(28,29)30)13-19-32-22(23(41)35-10-2-3-16(39)11-35)38(33-19)21-17(24(42)43)4-1-9-31-21/h1,4-9,18,40H,2-3,10-13H2,(H,42,43)/t18-/m0/s1
InChIKeyAELOGMLINVHCMJ-SFHVURJKSA-N
MW634.96 g/mol
LogP1.82
Rot. Bonds8

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 157089187) has the molecular formula C26H22ClF3N8O6 and a molecular weight of 634.96 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID157089187
Molecular FormulaC26H22ClF3N8O6
Molecular Weight634.96 g/mol
Exact Mass634.13
IUPAC Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C1CCCN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)O)C1
InChIInChI=1S/C26H22ClF3N8O6/c27-15-7-5-14(6-8-15)20-34-37(25(44)36(20)12-18(40)26(28,29)30)13-19-32-22(23(41)35-10-2-3-16(39)11-35)38(33-19)21-17(24(42)43)4-1-9-31-21/h1,4-9,18,40H,2-3,10-13H2,(H,42,43)/t18-/m0/s1
InChIKeyAELOGMLINVHCMJ-SFHVURJKSA-N
XLogP1.82
TPSA178.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.96
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid (CID 157089187) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid is O=C1CCCN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)O)C1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AELOGMLINVHCMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22ClF3N8O6/c27-15-7-5-14(6-8-15)20-34-37(25(44)36(20)12-18(40)26(28,29)30)13-19-32-22(23(41)35-10-2-3-16(39)11-35)38(33-19)21-17(24(42)43)4-1-9-31-21/h1,4-9,18,40H,2-3,10-13H2,(H,42,43)/t18-/m0/s1.
What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 634.96 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperidine-1-carbonyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157089187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).