[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C30H21F3N2O — CID 23648486

IUPAC[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C30H21F3N2O/c31-30(32,33)26-16-8-15-24-27(25(19-35-28(24)26)29(36)21-11-5-2-6-12-21)22-13-7-14-23(17-22)34-18-20-9-3-1-4-10-20/h1-17,19,34H,18H2
InChIKeyCUPCXDRVHZGUGE-UHFFFAOYSA-N
MW482.51 g/mol
LogP7.76
Rot. Bonds6

About [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 23648486) has the molecular formula C30H21F3N2O and a molecular weight of 482.51 g/mol. Its IUPAC name is [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID23648486
Molecular FormulaC30H21F3N2O
Molecular Weight482.51 g/mol
Exact Mass482.16
IUPAC Name[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C30H21F3N2O/c31-30(32,33)26-16-8-15-24-27(25(19-35-28(24)26)29(36)21-11-5-2-6-12-21)22-13-7-14-23(17-22)34-18-20-9-3-1-4-10-20/h1-17,19,34H,18H2
InChIKeyCUPCXDRVHZGUGE-UHFFFAOYSA-N
XLogP7.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 23648486) is [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccc2)c1.
What is the InChIKey of [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is CUPCXDRVHZGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O/c31-30(32,33)26-16-8-15-24-27(25(19-35-28(24)26)29(36)21-11-5-2-6-12-21)22-13-7-14-23(17-22)34-18-20-9-3-1-4-10-20/h1-17,19,34H,18H2.
What are the key properties of [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 482.51 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 23648486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).