6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one

C17H12F6N2OS — CID 23648056

IUPAC6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H12F6N2OS/c18-16(19,20)9-25(8-11-2-1-5-27-11)10-3-4-14-12(6-10)13(17(21,22)23)7-15(26)24-14/h1-7H,8-9H2,(H,24,26)
InChIKeyKQHQCOMIOSNTPU-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.18
Rot. Bonds4

About 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 23648056) has the molecular formula C17H12F6N2OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID23648056
Molecular FormulaC17H12F6N2OS
Molecular Weight406.35 g/mol
Exact Mass406.06
IUPAC Name6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H12F6N2OS/c18-16(19,20)9-25(8-11-2-1-5-27-11)10-3-4-14-12(6-10)13(17(21,22)23)7-15(26)24-14/h1-7H,8-9H2,(H,24,26)
InChIKeyKQHQCOMIOSNTPU-UHFFFAOYSA-N
XLogP5.18
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 23648056) is 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1.
What is the InChIKey of 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is KQHQCOMIOSNTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2OS/c18-16(19,20)9-25(8-11-2-1-5-27-11)10-3-4-14-12(6-10)13(17(21,22)23)7-15(26)24-14/h1-7H,8-9H2,(H,24,26).
What are the key properties of 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 406.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 23648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).