N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide

C21H21F3N2O3 — CID 46382852

IUPACN-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)CCCC2=O
InChIInChI=1S/C21H21F3N2O3/c1-3-12(2)25-19(28)16-11-15-17(5-4-6-18(15)27)26(20(16)29)14-9-7-13(8-10-14)21(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,28)
InChIKeyNFNMXHIGWFVDBD-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.90
Rot. Bonds4

About N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide

N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 46382852) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
PubChem CID46382852
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)CCCC2=O
InChIInChI=1S/C21H21F3N2O3/c1-3-12(2)25-19(28)16-11-15-17(5-4-6-18(15)27)26(20(16)29)14-9-7-13(8-10-14)21(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,28)
InChIKeyNFNMXHIGWFVDBD-UHFFFAOYSA-N
XLogP3.90
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?
The IUPAC name of N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide (CID 46382852) is N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?
The canonical SMILES for N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide is CCC(C)NC(=O)c1cc2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)CCCC2=O.
What is the InChIKey of N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?
The InChIKey is NFNMXHIGWFVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-3-12(2)25-19(28)16-11-15-17(5-4-6-18(15)27)26(20(16)29)14-9-7-13(8-10-14)21(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,28).
What are the key properties of N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?
N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 46382852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).