4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid

C35H31F3N4O6S — CID 154392093

About 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid

4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid (PubChem CID 154392093) has the molecular formula C35H31F3N4O6S and a molecular weight of 692.72 g/mol. Its IUPAC name is 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid
• PubChem CID: 154392093
• Molecular Formula: C35H31F3N4O6S
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.19
• IUPAC Name: 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(S(=O)c4ccc(C(=O)O)cc4)cn3)cc21
• InChI: InChI=1S/C35H31F3N4O6S/c1-40-30-19-27(48-32-13-12-29(20-39-32)49(46)28-10-5-24(6-11-28)34(44)45)9-4-25(30)18-31(40)33(43)42-16-14-41(15-17-42)21-23-2-7-26(8-3-23)47-22-35(36,37)38/h2-13,18-20H,14-17,21-22H2,1H3,(H,44,45)
• InChIKey: PAFFDXXZEYOIJJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid?

The IUPAC name of 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid (CID 154392093) is 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid.

What is the SMILES notation for 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid?

The canonical SMILES for 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid is Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(S(=O)c4ccc(C(=O)O)cc4)cn3)cc21.

What is the InChIKey of 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid?

The InChIKey is PAFFDXXZEYOIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O6S/c1-40-30-19-27(48-32-13-12-29(20-39-32)49(46)28-10-5-24(6-11-28)34(44)45)9-4-25(30)18-31(40)33(43)42-16-14-41(15-17-42)21-23-2-7-26(8-3-23)47-22-35(36,37)38/h2-13,18-20H,14-17,21-22H2,1H3,(H,44,45).

What are the key properties of 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid?

4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid has a molecular weight of 692.72 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]sulfinyl]benzoic acid is sourced from PubChem (CID 154392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).