N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide

C23H19F3N6O2 — CID 70653255

IUPACN-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(-c3nc(Nc4ccc(C)c(C(F)(F)F)c4)n[nH]3)c2)ccn1
InChIInChI=1S/C23H19F3N6O2/c1-13-6-7-15(11-18(13)23(24,25)26)29-22-30-20(31-32-22)14-4-3-5-16(10-14)34-17-8-9-28-19(12-17)21(33)27-2/h3-12H,1-2H3,(H,27,33)(H2,29,30,31,32)
InChIKeyDADXYZRWGBXKHM-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.09
Rot. Bonds6

About N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide

N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide (PubChem CID 70653255) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide
PubChem CID70653255
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(-c3nc(Nc4ccc(C)c(C(F)(F)F)c4)n[nH]3)c2)ccn1
InChIInChI=1S/C23H19F3N6O2/c1-13-6-7-15(11-18(13)23(24,25)26)29-22-30-20(31-32-22)14-4-3-5-16(10-14)34-17-8-9-28-19(12-17)21(33)27-2/h3-12H,1-2H3,(H,27,33)(H2,29,30,31,32)
InChIKeyDADXYZRWGBXKHM-UHFFFAOYSA-N
XLogP5.09
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide (CID 70653255) is N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(-c3nc(Nc4ccc(C)c(C(F)(F)F)c4)n[nH]3)c2)ccn1.
What is the InChIKey of N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide?
The InChIKey is DADXYZRWGBXKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-6-7-15(11-18(13)23(24,25)26)29-22-30-20(31-32-22)14-4-3-5-16(10-14)34-17-8-9-28-19(12-17)21(33)27-2/h3-12H,1-2H3,(H,27,33)(H2,29,30,31,32).
What are the key properties of N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[3-[4-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 70653255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).