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

C21H22F9N3O4 — CID 134349113

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

(2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 134349113) has the molecular formula C21H22F9N3O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134349113
• Molecular Formula: C21H22F9N3O4
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC(c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1
• InChI: InChI=1S/C21H22F9N3O4/c22-19(23,24)13-2-1-11(14(8-13)12-7-15(16(34)35)31-9-12)10-32-3-5-33(6-4-32)18(36)37-17(20(25,26)27)21(28,29)30/h1-2,8,12,15,17,31H,3-7,9-10H2,(H,34,35)/t12?,15-/m0/s1
• InChIKey: KHWRNQDAIBCYJP-CVRLYYSRSA-N
• XLogP: 3.98
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• 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	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 134349113) is (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CN1.

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

The InChIKey is KHWRNQDAIBCYJP-CVRLYYSRSA-N. The full InChI is InChI=1S/C21H22F9N3O4/c22-19(23,24)13-2-1-11(14(8-13)12-7-15(16(34)35)31-9-12)10-32-3-5-33(6-4-32)18(36)37-17(20(25,26)27)21(28,29)30/h1-2,8,12,15,17,31H,3-7,9-10H2,(H,34,35)/t12?,15-/m0/s1.

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

(2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 551.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134349113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).