4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C23H18F3IN6O2 — CID 89406249

IUPAC4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(CI)c(C(F)(F)F)c4)n3)cc2)ccn1
InChIInChI=1S/C23H18F3IN6O2/c1-28-21(34)19-11-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22-31-20(32-33-22)13-2-3-14(12-27)18(10-13)23(24,25)26/h2-11H,12H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyQDHDHCDOSKHFHO-UHFFFAOYSA-N
MW594.34 g/mol
LogP5.72
Rot. Bonds7

About 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 89406249) has the molecular formula C23H18F3IN6O2 and a molecular weight of 594.34 g/mol. Its IUPAC name is 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID89406249
Molecular FormulaC23H18F3IN6O2
Molecular Weight594.34 g/mol
Exact Mass594.05
IUPAC Name4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(CI)c(C(F)(F)F)c4)n3)cc2)ccn1
InChIInChI=1S/C23H18F3IN6O2/c1-28-21(34)19-11-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22-31-20(32-33-22)13-2-3-14(12-27)18(10-13)23(24,25)26/h2-11H,12H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyQDHDHCDOSKHFHO-UHFFFAOYSA-N
XLogP5.72
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.34
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 89406249) is 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(CI)c(C(F)(F)F)c4)n3)cc2)ccn1.
What is the InChIKey of 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is QDHDHCDOSKHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3IN6O2/c1-28-21(34)19-11-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22-31-20(32-33-22)13-2-3-14(12-27)18(10-13)23(24,25)26/h2-11H,12H2,1H3,(H,28,34)(H2,30,31,32,33).
What are the key properties of 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 594.34 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).