1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid

C44H52F12N4O10 — CID 159307637

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid (PubChem CID 159307637) has the molecular formula C44H52F12N4O10 and a molecular weight of 1024.89 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid
• PubChem CID: 159307637
• Molecular Formula: C44H52F12N4O10
• Molecular Weight: 1024.89 g/mol
• Exact Mass: 1024.35
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid
• SMILES: Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC1(C(=O)O)CC1.Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC1(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H30F6N2O5.C20H22F6N2O5/c1-15-6-5-7-16(17(15)36-22(8-9-22)19(33)37-21(2,3)4)14-31-10-12-32(13-11-31)20(34)35-18(23(25,26)27)24(28,29)30;1-12-3-2-4-13(14(12)33-18(5-6-18)16(29)30)11-27-7-9-28(10-8-27)17(31)32-15(19(21,22)23)20(24,25)26/h5-7,18H,8-14H2,1-4H3;2-4,15H,5-11H2,1H3,(H,29,30)
• InChIKey: LCCSXZWQLRKPJE-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 147.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.89
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid (CID 159307637) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid is Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC1(C(=O)O)CC1.Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC1(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid?

The InChIKey is LCCSXZWQLRKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N2O5.C20H22F6N2O5/c1-15-6-5-7-16(17(15)36-22(8-9-22)19(33)37-21(2,3)4)14-31-10-12-32(13-11-31)20(34)35-18(23(25,26)27)24(28,29)30;1-12-3-2-4-13(14(12)33-18(5-6-18)16(29)30)11-27-7-9-28(10-8-27)17(31)32-15(19(21,22)23)20(24,25)26/h5-7,18H,8-14H2,1-4H3;2-4,15H,5-11H2,1H3,(H,29,30).

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 1024.89 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159307637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).