[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone

C24H16ClF3N2O — CID 23477016

IUPAC[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone
SMILESCc1cc(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C24H16ClF3N2O/c1-14-11-21(18-9-7-16(24(26,27)28)12-22(18)29-14)30-20-10-8-17(25)13-19(20)23(31)15-5-3-2-4-6-15/h2-13H,1H3,(H,29,30)
InChIKeySHTHETJYQLDSAY-UHFFFAOYSA-N
MW440.85 g/mol
LogP7.19
Rot. Bonds4

About [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone

[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone (PubChem CID 23477016) has the molecular formula C24H16ClF3N2O and a molecular weight of 440.85 g/mol. Its IUPAC name is [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone
PubChem CID23477016
Molecular FormulaC24H16ClF3N2O
Molecular Weight440.85 g/mol
Exact Mass440.09
IUPAC Name[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone
SMILESCc1cc(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C24H16ClF3N2O/c1-14-11-21(18-9-7-16(24(26,27)28)12-22(18)29-14)30-20-10-8-17(25)13-19(20)23(31)15-5-3-2-4-6-15/h2-13H,1H3,(H,29,30)
InChIKeySHTHETJYQLDSAY-UHFFFAOYSA-N
XLogP7.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone (CID 23477016) is [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone is Cc1cc(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone?
The InChIKey is SHTHETJYQLDSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O/c1-14-11-21(18-9-7-16(24(26,27)28)12-22(18)29-14)30-20-10-8-17(25)13-19(20)23(31)15-5-3-2-4-6-15/h2-13H,1H3,(H,29,30).
What are the key properties of [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone?
[5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone has a molecular weight of 440.85 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 23477016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).