3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide

C23H19ClF6N8O3 — CID 142564392

IUPAC3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
SMILESO=C(NCCC(F)(F)F)c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H19ClF6N8O3/c24-14-3-1-13(2-4-14)19-35-37(21(41)36(19)10-17(39)23(28,29)30)11-18-33-12-38(34-18)16-9-31-7-5-15(16)20(40)32-8-6-22(25,26)27/h1-5,7,9,12,17,39H,6,8,10-11H2,(H,32,40)/t17-/m0/s1
InChIKeyLJERHWWGGDAJGO-KRWDZBQOSA-N
MW604.90 g/mol
LogP2.99
Rot. Bonds9

About 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide (PubChem CID 142564392) has the molecular formula C23H19ClF6N8O3 and a molecular weight of 604.90 g/mol. Its IUPAC name is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
PubChem CID142564392
Molecular FormulaC23H19ClF6N8O3
Molecular Weight604.90 g/mol
Exact Mass604.12
IUPAC Name3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
SMILESO=C(NCCC(F)(F)F)c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H19ClF6N8O3/c24-14-3-1-13(2-4-14)19-35-37(21(41)36(19)10-17(39)23(28,29)30)11-18-33-12-38(34-18)16-9-31-7-5-15(16)20(40)32-8-6-22(25,26)27/h1-5,7,9,12,17,39H,6,8,10-11H2,(H,32,40)/t17-/m0/s1
InChIKeyLJERHWWGGDAJGO-KRWDZBQOSA-N
XLogP2.99
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.90
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?
The IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide (CID 142564392) is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?
The canonical SMILES for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide is O=C(NCCC(F)(F)F)c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?
The InChIKey is LJERHWWGGDAJGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClF6N8O3/c24-14-3-1-13(2-4-14)19-35-37(21(41)36(19)10-17(39)23(28,29)30)11-18-33-12-38(34-18)16-9-31-7-5-15(16)20(40)32-8-6-22(25,26)27/h1-5,7,9,12,17,39H,6,8,10-11H2,(H,32,40)/t17-/m0/s1.
What are the key properties of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide?
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide has a molecular weight of 604.90 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide is sourced from PubChem (CID 142564392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).