bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C43H28F6N4OS2 — CID 174504821

IUPACbis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1
InChIInChI=1S/C43H28F6N4OS2/c44-42(45,46)35-15-3-13-31-37(25-7-1-9-27(19-25)50-21-29-11-5-17-55-29)33(23-52-39(31)35)41(54)34-24-53-40-32(14-4-16-36(40)43(47,48)49)38(34)26-8-2-10-28(20-26)51-22-30-12-6-18-56-30/h1-20,23-24,50-51H,21-22H2
InChIKeyYBSGXBQTHJOZHM-UHFFFAOYSA-N
MW794.85 g/mol
LogP12.73
Rot. Bonds10

About bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 174504821) has the molecular formula C43H28F6N4OS2 and a molecular weight of 794.85 g/mol. Its IUPAC name is bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID174504821
Molecular FormulaC43H28F6N4OS2
Molecular Weight794.85 g/mol
Exact Mass794.16
IUPAC Namebis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1
InChIInChI=1S/C43H28F6N4OS2/c44-42(45,46)35-15-3-13-31-37(25-7-1-9-27(19-25)50-21-29-11-5-17-55-29)33(23-52-39(31)35)41(54)34-24-53-40-32(14-4-16-36(40)43(47,48)49)38(34)26-8-2-10-28(20-26)51-22-30-12-6-18-56-30/h1-20,23-24,50-51H,21-22H2
InChIKeyYBSGXBQTHJOZHM-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-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 174504821) is bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccs2)c1.
What is the InChIKey of bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is YBSGXBQTHJOZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F6N4OS2/c44-42(45,46)35-15-3-13-31-37(25-7-1-9-27(19-25)50-21-29-11-5-17-55-29)33(23-52-39(31)35)41(54)34-24-53-40-32(14-4-16-36(40)43(47,48)49)38(34)26-8-2-10-28(20-26)51-22-30-12-6-18-56-30/h1-20,23-24,50-51H,21-22H2.
What are the key properties of bis[4-[3-(thiophen-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
bis[4-[3-(thiophen-2-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-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 174504821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).