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

C22H17ClF4N4O — CID 25055312

IUPAC2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(Cl)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H17ClF4N4O/c1-2-21(32,22(25,26)27)19-12-31(30-29-19)11-13-3-8-16-17(10-20(23)28-18(16)9-13)14-4-6-15(24)7-5-14/h3-10,12,32H,2,11H2,1H3
InChIKeyNQLOJLUFXIWYNB-UHFFFAOYSA-N
MW464.85 g/mol
LogP5.49
Rot. Bonds5

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

2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 25055312) has the molecular formula C22H17ClF4N4O and a molecular weight of 464.85 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID25055312
Molecular FormulaC22H17ClF4N4O
Molecular Weight464.85 g/mol
Exact Mass464.10
IUPAC Name2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(Cl)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H17ClF4N4O/c1-2-21(32,22(25,26)27)19-12-31(30-29-19)11-13-3-8-16-17(10-20(23)28-18(16)9-13)14-4-6-15(24)7-5-14/h3-10,12,32H,2,11H2,1H3
InChIKeyNQLOJLUFXIWYNB-UHFFFAOYSA-N
XLogP5.49
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (CID 25055312) is 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(Cl)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is NQLOJLUFXIWYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O/c1-2-21(32,22(25,26)27)19-12-31(30-29-19)11-13-3-8-16-17(10-20(23)28-18(16)9-13)14-4-6-15(24)7-5-14/h3-10,12,32H,2,11H2,1H3.
What are the key properties of 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 464.85 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 25055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).