2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid

C24H26F9N3O4 — CID 134365462

About 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid

2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid (PubChem CID 134365462) has the molecular formula C24H26F9N3O4 and a molecular weight of 591.47 g/mol. Its IUPAC name is 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid
• PubChem CID: 134365462
• Molecular Formula: C24H26F9N3O4
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)[C@H]1CCCN(c2cc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C24H26F9N3O4/c1-14(19(37)38)16-3-2-4-36(13-16)18-10-15(9-17(11-18)22(25,26)27)12-34-5-7-35(8-6-34)21(39)40-20(23(28,29)30)24(31,32)33/h9-11,16,20H,1-8,12-13H2,(H,37,38)/t16-/m0/s1
• InChIKey: IKTQTLQEAMBEBK-INIZCTEOSA-N
• XLogP: 5.31
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid?

The IUPAC name of 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid (CID 134365462) is 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid?

The canonical SMILES for 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CCCN(c2cc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid?

The InChIKey is IKTQTLQEAMBEBK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26F9N3O4/c1-14(19(37)38)16-3-2-4-36(13-16)18-10-15(9-17(11-18)22(25,26)27)12-34-5-7-35(8-6-34)21(39)40-20(23(28,29)30)24(31,32)33/h9-11,16,20H,1-8,12-13H2,(H,37,38)/t16-/m0/s1.

What are the key properties of 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid?

2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid has a molecular weight of 591.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 134365462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).