N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide

C21H16F6N2O3 — CID 71812125

IUPACN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F6N2O3/c1-12(30)28-16-7-8-17-14(10-16)4-9-18(31)29(17)11-13-2-5-15(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,30)
InChIKeyBJKTYQHLUWOYSA-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.32
Rot. Bonds4

About N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide

N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide (PubChem CID 71812125) has the molecular formula C21H16F6N2O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide
PubChem CID71812125
Molecular FormulaC21H16F6N2O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC NameN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F6N2O3/c1-12(30)28-16-7-8-17-14(10-16)4-9-18(31)29(17)11-13-2-5-15(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,30)
InChIKeyBJKTYQHLUWOYSA-UHFFFAOYSA-N
XLogP4.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide?
The IUPAC name of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide (CID 71812125) is N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide?
The canonical SMILES for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide?
The InChIKey is BJKTYQHLUWOYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O3/c1-12(30)28-16-7-8-17-14(10-16)4-9-18(31)29(17)11-13-2-5-15(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,30).
What are the key properties of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide?
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide has a molecular weight of 458.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-oxoquinolin-6-yl]acetamide is sourced from PubChem (CID 71812125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).