2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide

C36H25F6N3O3S2 — CID 58874855

IUPAC2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)c2ccccc2-c2csc(-c3ccc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3)n2)cc1
InChIInChI=1S/C36H25F6N3O3S2/c1-20(2)21-7-11-27(12-8-21)50(47,48)45-33(46)29-6-4-3-5-28(29)32-19-49-34(44-32)23-10-14-30-22(15-23)9-13-31(43-30)24-16-25(35(37,38)39)18-26(17-24)36(40,41)42/h3-20H,1-2H3,(H,45,46)
InChIKeyLKLOIFZILGQGSS-UHFFFAOYSA-N
MW725.74 g/mol
LogP9.97
Rot. Bonds7

About 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide

2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide (PubChem CID 58874855) has the molecular formula C36H25F6N3O3S2 and a molecular weight of 725.74 g/mol. Its IUPAC name is 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide
PubChem CID58874855
Molecular FormulaC36H25F6N3O3S2
Molecular Weight725.74 g/mol
Exact Mass725.12
IUPAC Name2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)c2ccccc2-c2csc(-c3ccc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3)n2)cc1
InChIInChI=1S/C36H25F6N3O3S2/c1-20(2)21-7-11-27(12-8-21)50(47,48)45-33(46)29-6-4-3-5-28(29)32-19-49-34(44-32)23-10-14-30-22(15-23)9-13-31(43-30)24-16-25(35(37,38)39)18-26(17-24)36(40,41)42/h3-20H,1-2H3,(H,45,46)
InChIKeyLKLOIFZILGQGSS-UHFFFAOYSA-N
XLogP9.97
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide?
The IUPAC name of 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide (CID 58874855) is 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide.
What is the SMILES notation for 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide?
The canonical SMILES for 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide is CC(C)c1ccc(S(=O)(=O)NC(=O)c2ccccc2-c2csc(-c3ccc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3)n2)cc1.
What is the InChIKey of 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide?
The InChIKey is LKLOIFZILGQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F6N3O3S2/c1-20(2)21-7-11-27(12-8-21)50(47,48)45-33(46)29-6-4-3-5-28(29)32-19-49-34(44-32)23-10-14-30-22(15-23)9-13-31(43-30)24-16-25(35(37,38)39)18-26(17-24)36(40,41)42/h3-20H,1-2H3,(H,45,46).
What are the key properties of 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide?
2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide has a molecular weight of 725.74 g/mol, XLogP of 9.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-1,3-thiazol-4-yl]-N-(4-propan-2-ylphenyl)sulfonylbenzamide is sourced from PubChem (CID 58874855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).