N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide

C22H20F3N3O — CID 5079857

IUPACN-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NC1CCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)14-6-5-9-16(12-14)26-20-13-18(17-10-3-4-11-19(17)28-20)21(29)27-15-7-1-2-8-15/h3-6,9-13,15H,1-2,7-8H2,(H,26,28)(H,27,29)
InChIKeyJPSUTDAOGHFDDG-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.67
Rot. Bonds4

About N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide

N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide (PubChem CID 5079857) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
PubChem CID5079857
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NC1CCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)14-6-5-9-16(12-14)26-20-13-18(17-10-3-4-11-19(17)28-20)21(29)27-15-7-1-2-8-15/h3-6,9-13,15H,1-2,7-8H2,(H,26,28)(H,27,29)
InChIKeyJPSUTDAOGHFDDG-UHFFFAOYSA-N
XLogP5.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The IUPAC name of N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide (CID 5079857) is N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The canonical SMILES for N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide is O=C(NC1CCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The InChIKey is JPSUTDAOGHFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)14-6-5-9-16(12-14)26-20-13-18(17-10-3-4-11-19(17)28-20)21(29)27-15-7-1-2-8-15/h3-6,9-13,15H,1-2,7-8H2,(H,26,28)(H,27,29).
What are the key properties of N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide is sourced from PubChem (CID 5079857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).