[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C32H25F3N2OS — CID 66913645

IUPAC[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCSc1ccccc1CNCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H25F3N2OS/c1-39-28-16-6-5-12-24(28)19-36-18-21-9-7-13-23(17-21)29-25-14-8-15-27(32(33,34)35)30(25)37-20-26(29)31(38)22-10-3-2-4-11-22/h2-17,20,36H,18-19H2,1H3
InChIKeyBPUQYLDLJRYDQO-UHFFFAOYSA-N
MW542.63 g/mol
LogP8.16
Rot. Bonds8

About [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 66913645) has the molecular formula C32H25F3N2OS and a molecular weight of 542.63 g/mol. Its IUPAC name is [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID66913645
Molecular FormulaC32H25F3N2OS
Molecular Weight542.63 g/mol
Exact Mass542.16
IUPAC Name[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCSc1ccccc1CNCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H25F3N2OS/c1-39-28-16-6-5-12-24(28)19-36-18-21-9-7-13-23(17-21)29-25-14-8-15-27(32(33,34)35)30(25)37-20-26(29)31(38)22-10-3-2-4-11-22/h2-17,20,36H,18-19H2,1H3
InChIKeyBPUQYLDLJRYDQO-UHFFFAOYSA-N
XLogP8.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 66913645) is [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is CSc1ccccc1CNCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is BPUQYLDLJRYDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2OS/c1-39-28-16-6-5-12-24(28)19-36-18-21-9-7-13-23(17-21)29-25-14-8-15-27(32(33,34)35)30(25)37-20-26(29)31(38)22-10-3-2-4-11-22/h2-17,20,36H,18-19H2,1H3.
What are the key properties of [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 542.63 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 66913645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).