2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol

C22H17F5N4O — CID 141339724

IUPAC2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)c(F)c4)ccnc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H17F5N4O/c1-2-21(32,22(25,26)27)20-12-31(30-29-20)11-13-3-5-16-15(7-8-28-19(16)9-13)14-4-6-17(23)18(24)10-14/h3-10,12,32H,2,11H2,1H3
InChIKeyLXOVTEWMKPXQJM-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.98
Rot. Bonds5

About 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol

2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 141339724) has the molecular formula C22H17F5N4O and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID141339724
Molecular FormulaC22H17F5N4O
Molecular Weight448.40 g/mol
Exact Mass448.13
IUPAC Name2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)c(F)c4)ccnc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H17F5N4O/c1-2-21(32,22(25,26)27)20-12-31(30-29-20)11-13-3-5-16-15(7-8-28-19(16)9-13)14-4-6-17(23)18(24)10-14/h3-10,12,32H,2,11H2,1H3
InChIKeyLXOVTEWMKPXQJM-UHFFFAOYSA-N
XLogP4.98
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (CID 141339724) is 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)c(F)c4)ccnc3c2)nn1)C(F)(F)F.
What is the InChIKey of 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is LXOVTEWMKPXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O/c1-2-21(32,22(25,26)27)20-12-31(30-29-20)11-13-3-5-16-15(7-8-28-19(16)9-13)14-4-6-17(23)18(24)10-14/h3-10,12,32H,2,11H2,1H3.
What are the key properties of 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 448.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 141339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).