4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C23H21FN6O2 — CID 70653181

IUPAC4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(C)c(CF)c4)n3)cc2)ccn1
InChIInChI=1S/C23H21FN6O2/c1-14-3-4-15(11-16(14)13-24)21-28-23(30-29-21)27-17-5-7-18(8-6-17)32-19-9-10-26-20(12-19)22(31)25-2/h3-12H,13H2,1-2H3,(H,25,31)(H2,27,28,29,30)
InChIKeySMICZJIBMFPKPE-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.54
Rot. Bonds7

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

4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 70653181) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID70653181
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(C)c(CF)c4)n3)cc2)ccn1
InChIInChI=1S/C23H21FN6O2/c1-14-3-4-15(11-16(14)13-24)21-28-23(30-29-21)27-17-5-7-18(8-6-17)32-19-9-10-26-20(12-19)22(31)25-2/h3-12H,13H2,1-2H3,(H,25,31)(H2,27,28,29,30)
InChIKeySMICZJIBMFPKPE-UHFFFAOYSA-N
XLogP4.54
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 70653181) is 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(C)c(CF)c4)n3)cc2)ccn1.
What is the InChIKey of 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SMICZJIBMFPKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-14-3-4-15(11-16(14)13-24)21-28-23(30-29-21)27-17-5-7-18(8-6-17)32-19-9-10-26-20(12-19)22(31)25-2/h3-12H,13H2,1-2H3,(H,25,31)(H2,27,28,29,30).
What are the key properties of 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[3-(fluoromethyl)-4-methylphenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 70653181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).