1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C25H33F4N3O3 — CID 130195478

About 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195478) has the molecular formula C25H33F4N3O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195478
• Molecular Formula: C25H33F4N3O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)N1CC[C@](F)(C(=O)N2CC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)C1
• InChI: InChI=1S/C25H33F4N3O3/c1-23(2,3)32-11-8-24(26,15-32)22(35)31-13-17(14-31)19-5-4-18(25(27,28)29)12-20(19)30-9-6-16(7-10-30)21(33)34/h4-5,12,16-17H,6-11,13-15H2,1-3H3,(H,33,34)/t24-/m1/s1
• InChIKey: LHRPUKKMSHQIEW-XMMPIXPASA-N
• XLogP: 4.14
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195478) is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC(C)(C)N1CC[C@](F)(C(=O)N2CC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)C1.

What is the InChIKey of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is LHRPUKKMSHQIEW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H33F4N3O3/c1-23(2,3)32-11-8-24(26,15-32)22(35)31-13-17(14-31)19-5-4-18(25(27,28)29)12-20(19)30-9-6-16(7-10-30)21(33)34/h4-5,12,16-17H,6-11,13-15H2,1-3H3,(H,33,34)/t24-/m1/s1.

What are the key properties of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).