1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol

C41H42F14N6O9 — CID 160853479

About 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol

1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 160853479) has the molecular formula C41H42F14N6O9 and a molecular weight of 1028.79 g/mol. Its IUPAC name is 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 160853479
• Molecular Formula: C41H42F14N6O9
• Molecular Weight: 1028.79 g/mol
• Exact Mass: 1028.28
• IUPAC Name: 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: OC(C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc(F)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OCC1(C(=O)O)CC1.[C-]#[N+]c1cc(F)cc(CN2CCNCC2)c1OCC1(C(=O)O)CC1
• InChI: InChI=1S/C21H20F7N3O5.C17H20FN3O3.C3H2F6O/c1-29-14-9-13(22)8-12(15(14)35-11-19(2-3-19)17(32)33)10-30-4-6-31(7-5-30)18(34)36-16(20(23,24)25)21(26,27)28;1-19-14-9-13(18)8-12(10-21-6-4-20-5-7-21)15(14)24-11-17(2-3-17)16(22)23;4-2(5,6)1(10)3(7,8)9/h8-9,16H,2-7,10-11H2,(H,32,33);8-9,20H,2-7,10-11H2,(H,22,23);1,10H
• InChIKey: SJOHUDUZQQDQIP-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 170.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.79
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 160853479) is 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc(F)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OCC1(C(=O)O)CC1.[C-]#[N+]c1cc(F)cc(CN2CCNCC2)c1OCC1(C(=O)O)CC1.

What is the InChIKey of 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is SJOHUDUZQQDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N3O5.C17H20FN3O3.C3H2F6O/c1-29-14-9-13(22)8-12(15(14)35-11-19(2-3-19)17(32)33)10-30-4-6-31(7-5-30)18(34)36-16(20(23,24)25)21(26,27)28;1-19-14-9-13(18)8-12(10-21-6-4-20-5-7-21)15(14)24-11-17(2-3-17)16(22)23;4-2(5,6)1(10)3(7,8)9/h8-9,16H,2-7,10-11H2,(H,32,33);8-9,20H,2-7,10-11H2,(H,22,23);1,10H.

What are the key properties of 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 1028.79 g/mol, XLogP of 7.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 160853479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).