3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine

C26H23F3N2O2S — CID 91282827

IUPAC3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
SMILESCC(CCN)S(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H23F3N2O2S/c1-17(11-13-30)34(32,33)21-8-3-6-19(16-21)18-5-2-7-20(15-18)22-12-14-31-25-23(22)9-4-10-24(25)26(27,28)29/h2-10,12,14-17H,11,13,30H2,1H3
InChIKeyDSWOUNWVMBSPBM-UHFFFAOYSA-N
MW484.54 g/mol
LogP6.10
Rot. Bonds6

About 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine

3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine (PubChem CID 91282827) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine.

Molecular Properties

Compound Name3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
PubChem CID91282827
Molecular FormulaC26H23F3N2O2S
Molecular Weight484.54 g/mol
Exact Mass484.14
IUPAC Name3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine
SMILESCC(CCN)S(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H23F3N2O2S/c1-17(11-13-30)34(32,33)21-8-3-6-19(16-21)18-5-2-7-20(15-18)22-12-14-31-25-23(22)9-4-10-24(25)26(27,28)29/h2-10,12,14-17H,11,13,30H2,1H3
InChIKeyDSWOUNWVMBSPBM-UHFFFAOYSA-N
XLogP6.10
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine?
The IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine (CID 91282827) is 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine.
What is the SMILES notation for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine?
The canonical SMILES for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine is CC(CCN)S(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine?
The InChIKey is DSWOUNWVMBSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c1-17(11-13-30)34(32,33)21-8-3-6-19(16-21)18-5-2-7-20(15-18)22-12-14-31-25-23(22)9-4-10-24(25)26(27,28)29/h2-10,12,14-17H,11,13,30H2,1H3.
What are the key properties of 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine?
3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine has a molecular weight of 484.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylbutan-1-amine is sourced from PubChem (CID 91282827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).