N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide

C22H17F3N6O3 — CID 59135440

IUPACN-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccn1
InChIInChI=1S/C22H17F3N6O3/c1-26-20(32)18-12-17(10-11-27-18)33-15-8-4-14(5-9-15)28-21-29-19(30-31-21)13-2-6-16(7-3-13)34-22(23,24)25/h2-12H,1H3,(H,26,32)(H2,28,29,30,31)
InChIKeyDLFVEOSKTODRAS-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.66
Rot. Bonds7

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

N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 59135440) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide
PubChem CID59135440
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC NameN-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccn1
InChIInChI=1S/C22H17F3N6O3/c1-26-20(32)18-12-17(10-11-27-18)33-15-8-4-14(5-9-15)28-21-29-19(30-31-21)13-2-6-16(7-3-13)34-22(23,24)25/h2-12H,1H3,(H,26,32)(H2,28,29,30,31)
InChIKeyDLFVEOSKTODRAS-UHFFFAOYSA-N
XLogP4.66
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide (CID 59135440) is N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is DLFVEOSKTODRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-26-20(32)18-12-17(10-11-27-18)33-15-8-4-14(5-9-15)28-21-29-19(30-31-21)13-2-6-16(7-3-13)34-22(23,24)25/h2-12H,1H3,(H,26,32)(H2,28,29,30,31).
What are the key properties of N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 59135440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).