benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate

C40H32F9NO5S — CID 19430579

About benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate

benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (PubChem CID 19430579) has the molecular formula C40H32F9NO5S and a molecular weight of 809.75 g/mol. Its IUPAC name is benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.

Molecular Properties

• Compound Name: benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
• PubChem CID: 19430579
• Molecular Formula: C40H32F9NO5S
• Molecular Weight: 809.75 g/mol
• Exact Mass: 809.19
• IUPAC Name: benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
• SMILES: CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C40H32F9NO5S/c1-4-37(2,3)26-15-17-33(31(22-26)36(51)55-35(24-11-7-5-8-12-24)25-13-9-6-10-14-25)54-34-18-16-27(38(41,42)43)23-32(34)50-56(52,53)30-20-28(39(44,45)46)19-29(21-30)40(47,48)49/h5-23,35,50H,4H2,1-3H3
• InChIKey: QYQZNCJXQWYHCN-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.75
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?

The IUPAC name of benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (CID 19430579) is benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.

What is the SMILES notation for benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?

The canonical SMILES for benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate is CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)OC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?

The InChIKey is QYQZNCJXQWYHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F9NO5S/c1-4-37(2,3)26-15-17-33(31(22-26)36(51)55-35(24-11-7-5-8-12-24)25-13-9-6-10-14-25)54-34-18-16-27(38(41,42)43)23-32(34)50-56(52,53)30-20-28(39(44,45)46)19-29(21-30)40(47,48)49/h5-23,35,50H,4H2,1-3H3.

What are the key properties of benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?

benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate has a molecular weight of 809.75 g/mol, XLogP of 11.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 19430579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).