N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide

C23H25F3N2O2 — CID 142580229

IUPACN-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C23H25F3N2O2/c1-15(2)12-21(29)28-11-3-4-18-13-16(5-10-20(18)28)14-27-22(30)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,30)
InChIKeyXGWVTRWRYXUCLL-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.96
Rot. Bonds5

About N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 142580229) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID142580229
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C23H25F3N2O2/c1-15(2)12-21(29)28-11-3-4-18-13-16(5-10-20(18)28)14-27-22(30)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,30)
InChIKeyXGWVTRWRYXUCLL-UHFFFAOYSA-N
XLogP4.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide (CID 142580229) is N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide is CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XGWVTRWRYXUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-15(2)12-21(29)28-11-3-4-18-13-16(5-10-20(18)28)14-27-22(30)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,30).
What are the key properties of N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 418.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 142580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).