(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

C30H35F4N3O5 — CID 118109712

About (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118109712) has the molecular formula C30H35F4N3O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 118109712
• Molecular Formula: C30H35F4N3O5
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.25
• IUPAC Name: (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• SMILES: C[C@@]1(C(=O)O)C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F
• InChI: InChI=1S/C30H35F4N3O5/c1-28(27(40)41)14-22(38)16-37(28)26(39)23-5-3-20(13-24(23)31)21-4-6-25(35-15-21)42-17-19-7-11-36(12-8-19)18-29(9-2-10-29)30(32,33)34/h3-6,13,15,19,22,38H,2,7-12,14,16-18H2,1H3,(H,40,41)/t22-,28+/m1/s1
• InChIKey: BCLYVDRMGJFCRU-DFHRPNOPSA-N
• XLogP: 4.76
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (CID 118109712) is (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F.

What is the InChIKey of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The InChIKey is BCLYVDRMGJFCRU-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H35F4N3O5/c1-28(27(40)41)14-22(38)16-37(28)26(39)23-5-3-20(13-24(23)31)21-4-6-25(35-15-21)42-17-19-7-11-36(12-8-19)18-29(9-2-10-29)30(32,33)34/h3-6,13,15,19,22,38H,2,7-12,14,16-18H2,1H3,(H,40,41)/t22-,28+/m1/s1.

What are the key properties of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 593.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).