2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid

C34H34F3N3O6 — CID 68706356

About 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid

2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid (PubChem CID 68706356) has the molecular formula C34H34F3N3O6 and a molecular weight of 637.66 g/mol. Its IUPAC name is 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid
• PubChem CID: 68706356
• Molecular Formula: C34H34F3N3O6
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.24
• IUPAC Name: 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid
• SMILES: COc1ccccc1Cn1cc(C(O)(CN2CCC(Oc3ccc(CC(=O)O)cc3OC)CC2)C(F)(F)F)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H34F3N3O6/c1-44-29-6-4-3-5-24(29)19-40-20-27(26-9-7-23(18-38)15-28(26)40)33(43,34(35,36)37)21-39-13-11-25(12-14-39)46-30-10-8-22(17-32(41)42)16-31(30)45-2/h3-10,15-16,20,25,43H,11-14,17,19,21H2,1-2H3,(H,41,42)
• InChIKey: FDGUPVZPIWAHGO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid?

The IUPAC name of 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid (CID 68706356) is 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid is COc1ccccc1Cn1cc(C(O)(CN2CCC(Oc3ccc(CC(=O)O)cc3OC)CC2)C(F)(F)F)c2ccc(C#N)cc21.

What is the InChIKey of 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid?

The InChIKey is FDGUPVZPIWAHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O6/c1-44-29-6-4-3-5-24(29)19-40-20-27(26-9-7-23(18-38)15-28(26)40)33(43,34(35,36)37)21-39-13-11-25(12-14-39)46-30-10-8-22(17-32(41)42)16-31(30)45-2/h3-10,15-16,20,25,43H,11-14,17,19,21H2,1-2H3,(H,41,42).

What are the key properties of 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid?

2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid has a molecular weight of 637.66 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 68706356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).