2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid

C35H28F6N2O4S — CID 19603819

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid (PubChem CID 19603819) has the molecular formula C35H28F6N2O4S and a molecular weight of 686.67 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid
• PubChem CID: 19603819
• Molecular Formula: C35H28F6N2O4S
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.17
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid
• SMILES: CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5cc(OCc6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc54)ccc3o2)n1
• InChI: InChI=1S/C35H28F6N2O4S/c1-33(2,3)30-18-48-32(42-30)29-11-21-8-19(4-7-28(21)47-29)15-43-16-22(12-31(44)45)26-14-25(5-6-27(26)43)46-17-20-9-23(34(36,37)38)13-24(10-20)35(39,40)41/h4-11,13-14,16,18H,12,15,17H2,1-3H3,(H,44,45)
• InChIKey: NFTPRFZFGZRRRJ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid (CID 19603819) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid is CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5cc(OCc6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc54)ccc3o2)n1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid?

The InChIKey is NFTPRFZFGZRRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6N2O4S/c1-33(2,3)30-18-48-32(42-30)29-11-21-8-19(4-7-28(21)47-29)15-43-16-22(12-31(44)45)26-14-25(5-6-27(26)43)46-17-20-9-23(34(36,37)38)13-24(10-20)35(39,40)41/h4-11,13-14,16,18H,12,15,17H2,1-3H3,(H,44,45).

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 686.67 g/mol, XLogP of 10.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 19603819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).