1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide

C22H18F6N2O3 — CID 90010780

IUPAC1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F6N2O3/c1-29(2)19(32)15-5-9-17-14(11-15)6-10-18(31)30(17)12-13-3-7-16(8-4-13)20(33,21(23,24)25)22(26,27)28/h3-11,33H,12H2,1-2H3
InChIKeyLHPXRWUGLWJEJA-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.06
Rot. Bonds4

About 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide (PubChem CID 90010780) has the molecular formula C22H18F6N2O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide
PubChem CID90010780
Molecular FormulaC22H18F6N2O3
Molecular Weight472.39 g/mol
Exact Mass472.12
IUPAC Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F6N2O3/c1-29(2)19(32)15-5-9-17-14(11-15)6-10-18(31)30(17)12-13-3-7-16(8-4-13)20(33,21(23,24)25)22(26,27)28/h3-11,33H,12H2,1-2H3
InChIKeyLHPXRWUGLWJEJA-UHFFFAOYSA-N
XLogP4.06
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide?
The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide (CID 90010780) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide?
The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide is CN(C)C(=O)c1ccc2c(ccc(=O)n2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide?
The InChIKey is LHPXRWUGLWJEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c1-29(2)19(32)15-5-9-17-14(11-15)6-10-18(31)30(17)12-13-3-7-16(8-4-13)20(33,21(23,24)25)22(26,27)28/h3-11,33H,12H2,1-2H3.
What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide?
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethyl-2-oxoquinoline-6-carboxamide is sourced from PubChem (CID 90010780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).