N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide

C24H27F3N2O2 — CID 171982647

IUPACN-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide
SMILESCCCC(=O)N1c2ccc(NC(=O)C(F)(F)F)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H27F3N2O2/c1-5-9-20(30)29-19-13-12-17(28-21(31)24(25,26)27)14-18(19)23(4,15-22(29,2)3)16-10-7-6-8-11-16/h6-8,10-14H,5,9,15H2,1-4H3,(H,28,31)
InChIKeyNDVRGYFSCKKFSH-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.81
Rot. Bonds4

About N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide

N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide (PubChem CID 171982647) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide
PubChem CID171982647
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide
SMILESCCCC(=O)N1c2ccc(NC(=O)C(F)(F)F)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H27F3N2O2/c1-5-9-20(30)29-19-13-12-17(28-21(31)24(25,26)27)14-18(19)23(4,15-22(29,2)3)16-10-7-6-8-11-16/h6-8,10-14H,5,9,15H2,1-4H3,(H,28,31)
InChIKeyNDVRGYFSCKKFSH-UHFFFAOYSA-N
XLogP5.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide (CID 171982647) is N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide is CCCC(=O)N1c2ccc(NC(=O)C(F)(F)F)cc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide?
The InChIKey is NDVRGYFSCKKFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-5-9-20(30)29-19-13-12-17(28-21(31)24(25,26)27)14-18(19)23(4,15-22(29,2)3)16-10-7-6-8-11-16/h6-8,10-14H,5,9,15H2,1-4H3,(H,28,31).
What are the key properties of N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide?
N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide has a molecular weight of 432.49 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butanoyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).