(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C21H22F9N3O4 — CID 122530036

About (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 122530036) has the molecular formula C21H22F9N3O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 122530036
• Molecular Formula: C21H22F9N3O4
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1c1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C21H22F9N3O4/c22-19(23,24)13-4-3-12(10-15(13)33-5-1-2-14(33)16(34)35)11-31-6-8-32(9-7-31)18(36)37-17(20(25,26)27)21(28,29)30/h3-4,10,14,17H,1-2,5-9,11H2,(H,34,35)/t14-/m0/s1
• InChIKey: UIXHQEPGRYTIKV-AWEZNQCLSA-N
• XLogP: 4.51
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 122530036) is (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)ccc1C(F)(F)F.

What is the InChIKey of (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UIXHQEPGRYTIKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F9N3O4/c22-19(23,24)13-4-3-12(10-15(13)33-5-1-2-14(33)16(34)35)11-31-6-8-32(9-7-31)18(36)37-17(20(25,26)27)21(28,29)30/h3-4,10,14,17H,1-2,5-9,11H2,(H,34,35)/t14-/m0/s1.

What are the key properties of (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 551.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122530036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).