4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide

C22H18F4N6O2 — CID 71565736

IUPAC4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide
SMILESCCC(O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F
InChIInChI=1S/C22H18F4N6O2/c1-2-21(34,22(24,25)26)20-29-31-32(30-20)11-12-3-8-15-16(13-4-6-14(23)7-5-13)10-18(19(27)33)28-17(15)9-12/h3-10,34H,2,11H2,1H3,(H2,27,33)
InChIKeyUZTDYJVVVFMAQX-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.33
Rot. Bonds6

About 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide

4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide (PubChem CID 71565736) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide
PubChem CID71565736
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide
SMILESCCC(O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F
InChIInChI=1S/C22H18F4N6O2/c1-2-21(34,22(24,25)26)20-29-31-32(30-20)11-12-3-8-15-16(13-4-6-14(23)7-5-13)10-18(19(27)33)28-17(15)9-12/h3-10,34H,2,11H2,1H3,(H2,27,33)
InChIKeyUZTDYJVVVFMAQX-UHFFFAOYSA-N
XLogP3.33
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide (CID 71565736) is 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide is CCC(O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide?
The InChIKey is UZTDYJVVVFMAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-2-21(34,22(24,25)26)20-29-31-32(30-20)11-12-3-8-15-16(13-4-6-14(23)7-5-13)10-18(19(27)33)28-17(15)9-12/h3-10,34H,2,11H2,1H3,(H2,27,33).
What are the key properties of 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide?
4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)tetrazol-2-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71565736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).