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

C22H18ClF3N4O — CID 59774867

IUPAC2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(Cl)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c1-2-21(31,22(24,25)26)19-13-30(29-28-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(23)27-18(16)10-14/h3-11,13,31H,2,12H2,1H3
InChIKeyTZPAWTPWSZVDGJ-UHFFFAOYSA-N
MW446.86 g/mol
LogP5.35
Rot. Bonds5

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

2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 59774867) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID59774867
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(Cl)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c1-2-21(31,22(24,25)26)19-13-30(29-28-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(23)27-18(16)10-14/h3-11,13,31H,2,12H2,1H3
InChIKeyTZPAWTPWSZVDGJ-UHFFFAOYSA-N
XLogP5.35
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.35
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-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (CID 59774867) is 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(Cl)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is TZPAWTPWSZVDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-2-21(31,22(24,25)26)19-13-30(29-28-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(23)27-18(16)10-14/h3-11,13,31H,2,12H2,1H3.
What are the key properties of 2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
2-[1-[(2-chloro-4-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 446.86 g/mol, XLogP of 5.35, 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-phenylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 59774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).