4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide

C36H32F4N2O5S2 — CID 10290321

IUPAC4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H32F4N2O5S2/c1-22(23-8-6-9-24(18-23)30-21-27(35(2,3)49(5,46)47)19-25-10-7-17-41-33(25)30)42(28-12-14-29(15-13-28)48(4,44)45)34(43)26-11-16-32(37)31(20-26)36(38,39)40/h6-22H,1-5H3
InChIKeySTKFWWVTYMLENL-UHFFFAOYSA-N
MW712.79 g/mol
LogP8.15
Rot. Bonds8

About 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10290321) has the molecular formula C36H32F4N2O5S2 and a molecular weight of 712.79 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID10290321
Molecular FormulaC36H32F4N2O5S2
Molecular Weight712.79 g/mol
Exact Mass712.17
IUPAC Name4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H32F4N2O5S2/c1-22(23-8-6-9-24(18-23)30-21-27(35(2,3)49(5,46)47)19-25-10-7-17-41-33(25)30)42(28-12-14-29(15-13-28)48(4,44)45)34(43)26-11-16-32(37)31(20-26)36(38,39)40/h6-22H,1-5H3
InChIKeySTKFWWVTYMLENL-UHFFFAOYSA-N
XLogP8.15
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide (CID 10290321) is 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide is CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is STKFWWVTYMLENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N2O5S2/c1-22(23-8-6-9-24(18-23)30-21-27(35(2,3)49(5,46)47)19-25-10-7-17-41-33(25)30)42(28-12-14-29(15-13-28)48(4,44)45)34(43)26-11-16-32(37)31(20-26)36(38,39)40/h6-22H,1-5H3.
What are the key properties of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 712.79 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).