2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C29H30ClF4N3O6 — CID 69154925

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 69154925) has the molecular formula C29H30ClF4N3O6 and a molecular weight of 628.02 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69154925
• Molecular Formula: C29H30ClF4N3O6
• Molecular Weight: 628.02 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
• InChI: InChI=1S/C27H29ClFN3O4.C2HF3O2/c28-21-5-3-6-22(29)25(21)18-8-10-30(11-9-18)16-20-19-4-1-2-7-23(19)32(17-24(33)34)26(20)27(35)31-12-14-36-15-13-31;3-2(4,5)1(6)7/h1-7,18H,8-17H2,(H,33,34);(H,6,7)
• InChIKey: CDNOKONFSHVDFO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 69154925) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.

What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CDNOKONFSHVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4.C2HF3O2/c28-21-5-3-6-22(29)25(21)18-8-10-30(11-9-18)16-20-19-4-1-2-7-23(19)32(17-24(33)34)26(20)27(35)31-12-14-36-15-13-31;3-2(4,5)1(6)7/h1-7,18H,8-17H2,(H,33,34);(H,6,7).

What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 628.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69154925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).