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

C23H22F3N3O — CID 5085488

IUPACN-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)15-7-6-10-17(13-15)27-21-14-19(18-11-4-5-12-20(18)29-21)22(30)28-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,27,29)(H,28,30)
InChIKeyAAGANEAHBRTFSK-UHFFFAOYSA-N
MW413.44 g/mol
LogP6.06
Rot. Bonds4

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

N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide (PubChem CID 5085488) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
PubChem CID5085488
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC NameN-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)15-7-6-10-17(13-15)27-21-14-19(18-11-4-5-12-20(18)29-21)22(30)28-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,27,29)(H,28,30)
InChIKeyAAGANEAHBRTFSK-UHFFFAOYSA-N
XLogP6.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide (CID 5085488) is N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide is O=C(NC1CCCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The InChIKey is AAGANEAHBRTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)15-7-6-10-17(13-15)27-21-14-19(18-11-4-5-12-20(18)29-21)22(30)28-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,27,29)(H,28,30).
What are the key properties of N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide?
N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-(trifluoromethyl)anilino]quinoline-4-carboxamide is sourced from PubChem (CID 5085488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).