bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C43H28F6N4OS2 — CID 174504650

IUPACbis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C43H28F6N4OS2/c44-42(45,46)35-11-3-9-31-37(27-5-1-7-29(17-27)50-19-25-13-15-55-23-25)33(21-52-39(31)35)41(54)34-22-53-40-32(10-4-12-36(40)43(47,48)49)38(34)28-6-2-8-30(18-28)51-20-26-14-16-56-24-26/h1-18,21-24,50-51H,19-20H2
InChIKeyDBKSEPMALIMJMZ-UHFFFAOYSA-N
MW794.85 g/mol
LogP12.73
Rot. Bonds10

About bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 174504650) has the molecular formula C43H28F6N4OS2 and a molecular weight of 794.85 g/mol. Its IUPAC name is bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID174504650
Molecular FormulaC43H28F6N4OS2
Molecular Weight794.85 g/mol
Exact Mass794.16
IUPAC Namebis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C43H28F6N4OS2/c44-42(45,46)35-11-3-9-31-37(27-5-1-7-29(17-27)50-19-25-13-15-55-23-25)33(21-52-39(31)35)41(54)34-22-53-40-32(10-4-12-36(40)43(47,48)49)38(34)28-6-2-8-30(18-28)51-20-26-14-16-56-24-26/h1-18,21-24,50-51H,19-20H2
InChIKeyDBKSEPMALIMJMZ-UHFFFAOYSA-N
XLogP12.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.85
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 174504650) is bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccsc2)c1.
What is the InChIKey of bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is DBKSEPMALIMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F6N4OS2/c44-42(45,46)35-11-3-9-31-37(27-5-1-7-29(17-27)50-19-25-13-15-55-23-25)33(21-52-39(31)35)41(54)34-22-53-40-32(10-4-12-36(40)43(47,48)49)38(34)28-6-2-8-30(18-28)51-20-26-14-16-56-24-26/h1-18,21-24,50-51H,19-20H2.
What are the key properties of bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 794.85 g/mol, XLogP of 12.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(thiophen-3-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 174504650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).