1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H47F4N3O3 — CID 130187034

About 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130187034) has the molecular formula C36H47F4N3O3 and a molecular weight of 645.78 g/mol. Its IUPAC name is 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130187034
• Molecular Formula: C36H47F4N3O3
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.36
• IUPAC Name: 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C36H47F4N3O3/c1-23(2)24-6-8-26(9-7-24)30-21-43(34(3,4)5)22-35(30,37)33(46)42-18-12-25(13-19-42)29-11-10-28(36(38,39)40)20-31(29)41-16-14-27(15-17-41)32(44)45/h6-11,20,23,25,27,30H,12-19,21-22H2,1-5H3,(H,44,45)/t30-,35-/m0/s1
• InChIKey: VNSOIXFOVMRHEI-QGRQJHSQSA-N
• XLogP: 7.44
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130187034) is 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC(C)c1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is VNSOIXFOVMRHEI-QGRQJHSQSA-N. The full InChI is InChI=1S/C36H47F4N3O3/c1-23(2)24-6-8-26(9-7-24)30-21-43(34(3,4)5)22-35(30,37)33(46)42-18-12-25(13-19-42)29-11-10-28(36(38,39)40)20-31(29)41-16-14-27(15-17-41)32(44)45/h6-11,20,23,25,27,30H,12-19,21-22H2,1-5H3,(H,44,45)/t30-,35-/m0/s1.

What are the key properties of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 645.78 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).