N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide

C21H19F3N2O3 — CID 118428780

IUPACN-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(C)(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N2O3/c1-13(27)25-17-8-9-18-15(11-17)5-10-19(28)26(18)12-14-3-6-16(7-4-14)20(2,29)21(22,23)24/h3-11,29H,12H2,1-2H3,(H,25,27)
InChIKeyXCVBTUWHFQZQGC-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.78
Rot. Bonds4

About N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide

N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide (PubChem CID 118428780) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide
PubChem CID118428780
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(C)(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N2O3/c1-13(27)25-17-8-9-18-15(11-17)5-10-19(28)26(18)12-14-3-6-16(7-4-14)20(2,29)21(22,23)24/h3-11,29H,12H2,1-2H3,(H,25,27)
InChIKeyXCVBTUWHFQZQGC-UHFFFAOYSA-N
XLogP3.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide?
The IUPAC name of N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide (CID 118428780) is N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide.
What is the SMILES notation for N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide?
The canonical SMILES for N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(C)(O)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide?
The InChIKey is XCVBTUWHFQZQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13(27)25-17-8-9-18-15(11-17)5-10-19(28)26(18)12-14-3-6-16(7-4-14)20(2,29)21(22,23)24/h3-11,29H,12H2,1-2H3,(H,25,27).
What are the key properties of N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide?
N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide has a molecular weight of 404.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]quinolin-6-yl]acetamide is sourced from PubChem (CID 118428780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).