1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

C30H36F7N3O3 — CID 91562350

About 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 91562350) has the molecular formula C30H36F7N3O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 91562350
• Molecular Formula: C30H36F7N3O3
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.26
• IUPAC Name: 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• SMILES: CC1=CC(F)=CC(C)C1C1CC(N2CCC(C(=O)O)C2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F7N3O3/c1-16-9-23(31)10-17(2)26(16)25-14-24(39-7-5-19(15-39)27(41)42)6-8-40(25)28(43)38(4)18(3)20-11-21(29(32,33)34)13-22(12-20)30(35,36)37/h9-13,16,18-19,24-26H,5-8,14-15H2,1-4H3,(H,41,42)
• InChIKey: YYSPVFZRHONMJB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid (CID 91562350) is 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid is CC1=CC(F)=CC(C)C1C1CC(N2CCC(C(=O)O)C2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is YYSPVFZRHONMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F7N3O3/c1-16-9-23(31)10-17(2)26(16)25-14-24(39-7-5-19(15-39)27(41)42)6-8-40(25)28(43)38(4)18(3)20-11-21(29(32,33)34)13-22(12-20)30(35,36)37/h9-13,16,18-19,24-26H,5-8,14-15H2,1-4H3,(H,41,42).

What are the key properties of 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?

1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 619.62 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91562350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).