1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid

C32H34F3NO4 — CID 175600831

About 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid

1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175600831) has the molecular formula C32H34F3NO4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175600831
• Molecular Formula: C32H34F3NO4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OC(F)C(F)F)c(CN3CCCCC3C(=O)O)c3c2CCC3)cccc1-c1ccccc1
• InChI: InChI=1S/C32H34F3NO4/c1-20-22(11-7-12-23(20)21-9-3-2-4-10-21)19-39-28-17-29(40-31(35)30(33)34)26(24-13-8-14-25(24)28)18-36-16-6-5-15-27(36)32(37)38/h2-4,7,9-12,17,27,30-31H,5-6,8,13-16,18-19H2,1H3,(H,37,38)
• InChIKey: NQKMVYLZGOUAGL-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid (CID 175600831) is 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OC(F)C(F)F)c(CN3CCCCC3C(=O)O)c3c2CCC3)cccc1-c1ccccc1.

What is the InChIKey of 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is NQKMVYLZGOUAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO4/c1-20-22(11-7-12-23(20)21-9-3-2-4-10-21)19-39-28-17-29(40-31(35)30(33)34)26(24-13-8-14-25(24)28)18-36-16-6-5-15-27(36)32(37)38/h2-4,7,9-12,17,27,30-31H,5-6,8,13-16,18-19H2,1H3,(H,37,38).

What are the key properties of 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?

1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175600831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).