1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone

C24H21F3N4O2 — CID 59774899

IUPAC1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(C)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2/c1-3-23(33,24(25,26)27)22-14-31(30-29-22)13-16-9-10-18-19(17-7-5-4-6-8-17)12-20(15(2)32)28-21(18)11-16/h4-12,14,33H,3,13H2,1-2H3
InChIKeyLGVWVSCBRMJQGP-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone

1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone (PubChem CID 59774899) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone
PubChem CID59774899
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(C)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2/c1-3-23(33,24(25,26)27)22-14-31(30-29-22)13-16-9-10-18-19(17-7-5-4-6-8-17)12-20(15(2)32)28-21(18)11-16/h4-12,14,33H,3,13H2,1-2H3
InChIKeyLGVWVSCBRMJQGP-UHFFFAOYSA-N
XLogP4.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone?
The IUPAC name of 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone (CID 59774899) is 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone is CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(C)=O)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone?
The InChIKey is LGVWVSCBRMJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-3-23(33,24(25,26)27)22-14-31(30-29-22)13-16-9-10-18-19(17-7-5-4-6-8-17)12-20(15(2)32)28-21(18)11-16/h4-12,14,33H,3,13H2,1-2H3.
What are the key properties of 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone?
1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone has a molecular weight of 454.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 59774899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).