N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide

C17H12ClF3N2OS — CID 78861962

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCC(NC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C17H12ClF3N2OS/c1-9(13-6-7-14(18)25-13)23-16(24)11-8-22-12-5-3-2-4-10(12)15(11)17(19,20)21/h2-9H,1H3,(H,23,24)
InChIKeyAAAOIEHKBYUMSZ-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.46
Rot. Bonds3

About N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 78861962) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID78861962
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCC(NC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C17H12ClF3N2OS/c1-9(13-6-7-14(18)25-13)23-16(24)11-8-22-12-5-3-2-4-10(12)15(11)17(19,20)21/h2-9H,1H3,(H,23,24)
InChIKeyAAAOIEHKBYUMSZ-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide (CID 78861962) is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide is CC(NC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is AAAOIEHKBYUMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c1-9(13-6-7-14(18)25-13)23-16(24)11-8-22-12-5-3-2-4-10(12)15(11)17(19,20)21/h2-9H,1H3,(H,23,24).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 384.81 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 78861962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).