N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide

C24H18F4N2OS — CID 46098608

IUPACN-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCc1cc2nc(-c3cccs3)cc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2cc1C
InChIInChI=1S/C24H18F4N2OS/c1-13-8-17-18(11-21(22-4-3-7-32-22)30-20(17)9-14(13)2)23(31)29-12-15-10-16(24(26,27)28)5-6-19(15)25/h3-11H,12H2,1-2H3,(H,29,31)
InChIKeyJPRJWRXLXKCIGL-UHFFFAOYSA-N
MW458.48 g/mol
LogP6.67
Rot. Bonds4

About N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 46098608) has the molecular formula C24H18F4N2OS and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID46098608
Molecular FormulaC24H18F4N2OS
Molecular Weight458.48 g/mol
Exact Mass458.11
IUPAC NameN-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCc1cc2nc(-c3cccs3)cc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2cc1C
InChIInChI=1S/C24H18F4N2OS/c1-13-8-17-18(11-21(22-4-3-7-32-22)30-20(17)9-14(13)2)23(31)29-12-15-10-16(24(26,27)28)5-6-19(15)25/h3-11H,12H2,1-2H3,(H,29,31)
InChIKeyJPRJWRXLXKCIGL-UHFFFAOYSA-N
XLogP6.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide (CID 46098608) is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide is Cc1cc2nc(-c3cccs3)cc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2cc1C.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is JPRJWRXLXKCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2OS/c1-13-8-17-18(11-21(22-4-3-7-32-22)30-20(17)9-14(13)2)23(31)29-12-15-10-16(24(26,27)28)5-6-19(15)25/h3-11H,12H2,1-2H3,(H,29,31).
What are the key properties of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 46098608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).