6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide

C25H21F3N2OS — CID 46098637

IUPAC6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide
SMILESCc1cc2nc(-c3cccs3)cc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2cc1C
InChIInChI=1S/C25H21F3N2OS/c1-15-11-19-20(14-22(23-7-4-10-32-23)30-21(19)12-16(15)2)24(31)29-9-8-17-5-3-6-18(13-17)25(26,27)28/h3-7,10-14H,8-9H2,1-2H3,(H,29,31)
InChIKeyDRXUPBQRUAILRR-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.57
Rot. Bonds5

About 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide

6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide (PubChem CID 46098637) has the molecular formula C25H21F3N2OS and a molecular weight of 454.52 g/mol. Its IUPAC name is 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide
PubChem CID46098637
Molecular FormulaC25H21F3N2OS
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC Name6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide
SMILESCc1cc2nc(-c3cccs3)cc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2cc1C
InChIInChI=1S/C25H21F3N2OS/c1-15-11-19-20(14-22(23-7-4-10-32-23)30-21(19)12-16(15)2)24(31)29-9-8-17-5-3-6-18(13-17)25(26,27)28/h3-7,10-14H,8-9H2,1-2H3,(H,29,31)
InChIKeyDRXUPBQRUAILRR-UHFFFAOYSA-N
XLogP6.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide?
The IUPAC name of 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide (CID 46098637) is 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide is Cc1cc2nc(-c3cccs3)cc(C(=O)NCCc3cccc(C(F)(F)F)c3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide?
The InChIKey is DRXUPBQRUAILRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2OS/c1-15-11-19-20(14-22(23-7-4-10-32-23)30-21(19)12-16(15)2)24(31)29-9-8-17-5-3-6-18(13-17)25(26,27)28/h3-7,10-14H,8-9H2,1-2H3,(H,29,31).
What are the key properties of 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide?
6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-thiophen-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 46098637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).