(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

C26H29F4NO4 — CID 118653560

About (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118653560) has the molecular formula C26H29F4NO4 and a molecular weight of 495.51 g/mol. Its IUPAC name is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118653560
• Molecular Formula: C26H29F4NO4
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.20
• IUPAC Name: (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F
• InChI: InChI=1S/C26H29F4NO4/c27-18-7-20(35-14-23-8-24(28)11-25(29,9-23)13-26(30,10-23)12-24)16(15-3-4-15)6-17(18)21(32)31-5-1-2-19(31)22(33)34/h6-7,15,19H,1-5,8-14H2,(H,33,34)/t19-,23?,24?,25?,26?/m0/s1
• InChIKey: FWHQSAIVBXIKRF-SFSBDETQSA-N
• XLogP: 5.26
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 118653560) is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)cc1F.

What is the InChIKey of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FWHQSAIVBXIKRF-SFSBDETQSA-N. The full InChI is InChI=1S/C26H29F4NO4/c27-18-7-20(35-14-23-8-24(28)11-25(29,9-23)13-26(30,10-23)12-24)16(15-3-4-15)6-17(18)21(32)31-5-1-2-19(31)22(33)34/h6-7,15,19H,1-5,8-14H2,(H,33,34)/t19-,23?,24?,25?,26?/m0/s1.

What are the key properties of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).