2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol

C22H19F3N6O — CID 118324575

IUPAC2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(CO)c3ccccc3)nn2)c1
InChIInChI=1S/C22H19F3N6O/c1-14-9-17(18-12-31(30-29-18)19(13-32)15-5-3-2-4-6-15)27-21(10-14)28-20-11-16(7-8-26-20)22(23,24)25/h2-12,19,32H,13H2,1H3,(H,26,27,28)
InChIKeyMTBWNYRLGRETAD-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.39
Rot. Bonds6

About 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol

2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol (PubChem CID 118324575) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol
PubChem CID118324575
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(CO)c3ccccc3)nn2)c1
InChIInChI=1S/C22H19F3N6O/c1-14-9-17(18-12-31(30-29-18)19(13-32)15-5-3-2-4-6-15)27-21(10-14)28-20-11-16(7-8-26-20)22(23,24)25/h2-12,19,32H,13H2,1H3,(H,26,27,28)
InChIKeyMTBWNYRLGRETAD-UHFFFAOYSA-N
XLogP4.39
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol?
The IUPAC name of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol (CID 118324575) is 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol.
What is the SMILES notation for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol?
The canonical SMILES for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(CO)c3ccccc3)nn2)c1.
What is the InChIKey of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol?
The InChIKey is MTBWNYRLGRETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-14-9-17(18-12-31(30-29-18)19(13-32)15-5-3-2-4-6-15)27-21(10-14)28-20-11-16(7-8-26-20)22(23,24)25/h2-12,19,32H,13H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol?
2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol has a molecular weight of 440.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol is sourced from PubChem (CID 118324575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).