3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid

C30H37F3N2O5 — CID 154016144

About 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid

3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154016144) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 154016144
• Molecular Formula: C30H37F3N2O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.27
• IUPAC Name: 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1COC1C(c2ccccc2)N(C(=O)C2CCCCC2)C(C(=O)O)C1C(C)(C)C
• InChI: InChI=1S/C30H37F3N2O5/c1-29(2,3)22-24(28(37)38)35(27(36)19-13-9-6-10-14-19)23(18-11-7-5-8-12-18)25(22)40-17-20-15-21(30(31,32)33)16-34-26(20)39-4/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14,17H2,1-4H3,(H,37,38)
• InChIKey: PUYCONKIVXBABT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 154016144) is 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1COC1C(c2ccccc2)N(C(=O)C2CCCCC2)C(C(=O)O)C1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is PUYCONKIVXBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-29(2,3)22-24(28(37)38)35(27(36)19-13-9-6-10-14-19)23(18-11-7-5-8-12-18)25(22)40-17-20-15-21(30(31,32)33)16-34-26(20)39-4/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14,17H2,1-4H3,(H,37,38).

What are the key properties of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid?

3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154016144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).