N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline

C23H19F3N2O — CID 66913981

IUPACN-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESCc1ccc(CNc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)o1
InChIInChI=1S/C23H19F3N2O/c1-14-12-28-22-19(7-4-8-20(22)23(24,25)26)21(14)16-5-3-6-17(11-16)27-13-18-10-9-15(2)29-18/h3-12,27H,13H2,1-2H3
InChIKeyLYATXPCNCNJXEP-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.74
Rot. Bonds4

About N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline

N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline (PubChem CID 66913981) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
PubChem CID66913981
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESCc1ccc(CNc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)o1
InChIInChI=1S/C23H19F3N2O/c1-14-12-28-22-19(7-4-8-20(22)23(24,25)26)21(14)16-5-3-6-17(11-16)27-13-18-10-9-15(2)29-18/h3-12,27H,13H2,1-2H3
InChIKeyLYATXPCNCNJXEP-UHFFFAOYSA-N
XLogP6.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline (CID 66913981) is N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline is Cc1ccc(CNc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The InChIKey is LYATXPCNCNJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-14-12-28-22-19(7-4-8-20(22)23(24,25)26)21(14)16-5-3-6-17(11-16)27-13-18-10-9-15(2)29-18/h3-12,27H,13H2,1-2H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline has a molecular weight of 396.41 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline is sourced from PubChem (CID 66913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).