2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide

C23H22F4N2O2 — CID 149444066

IUPAC2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide
SMILESCOCN(C(=O)C(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1
InChIInChI=1S/C23H22F4N2O2/c1-22(14-23(25,26)27,12-16-7-4-3-5-8-16)21(30)29(15-31-2)18-11-17-9-6-10-19(24)20(17)28-13-18/h3-11,13H,12,14-15H2,1-2H3
InChIKeyYWIHHPDBMILBBK-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.51
Rot. Bonds7

About 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide

2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide (PubChem CID 149444066) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide
PubChem CID149444066
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide
SMILESCOCN(C(=O)C(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1
InChIInChI=1S/C23H22F4N2O2/c1-22(14-23(25,26)27,12-16-7-4-3-5-8-16)21(30)29(15-31-2)18-11-17-9-6-10-19(24)20(17)28-13-18/h3-11,13H,12,14-15H2,1-2H3
InChIKeyYWIHHPDBMILBBK-UHFFFAOYSA-N
XLogP5.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-2-methylbutanamide
CID 142432657
2-benzyl-N-(8-fluoroquinolin-3-yl)-2,4,4-trimethylpentanamide
CID 166964989
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
8-fluoro-N-(4,4,4-trifluoro-2-phenylbutan-2-yl)quinoline-3-carboxamide
CID 175312240
2-benzyl-3-(1-fluorocyclopropyl)-N-(8-fluoroquinolin-3-yl)-2-methylpropanamide
CID 147294248
N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-8-fluoroquinoline-3-carboxamide
CID 130405989
8-fluoro-N-[(2S)-4,4,4-trifluoro-1-(3-fluorophenyl)-2-methylbutan-2-yl]quinoline-3-carboxamide
CID 155126033
3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one
CID 160947935
8-fluoro-N-(2-methyl-1-oxo-3-phenylpropan-2-yl)quinoline-3-carboxamide
CID 130421211
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 146469708
2-(cyclobutyloxymethyl)-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-2-methylbutanamide
CID 138478424
(2R)-2-benzyl-N-(8-fluoro-4-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 148598876

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide?
The IUPAC name of 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide (CID 149444066) is 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide.
What is the SMILES notation for 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide?
The canonical SMILES for 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide is COCN(C(=O)C(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1.
What is the InChIKey of 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide?
The InChIKey is YWIHHPDBMILBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c1-22(14-23(25,26)27,12-16-7-4-3-5-8-16)21(30)29(15-31-2)18-11-17-9-6-10-19(24)20(17)28-13-18/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide?
2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide has a molecular weight of 434.43 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide is sourced from PubChem (CID 149444066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).