sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate

C46H57F12N4NaO12 — CID 159048915

IUPACsodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)OC(C)OC(=O)C(C)C)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C26H34F6N2O7.C20H24F6N2O5.Na/c1-15(2)20(35)38-17(4)39-22(36)24(5,6)41-19-13-16(3)7-8-18(19)14-33-9-11-34(12-10-33)23(37)40-21(25(27,28)29)26(30,31)32;1-12-4-5-13(14(10-12)33-18(2,3)16(29)30)11-27-6-8-28(9-7-27)17(31)32-15(19(21,22)23)20(24,25)26;/h7-8,13,15,17,21H,9-12,14H2,1-6H3;4-5,10,15H,6-9,11H2,1-3H3,(H,29,30);/q;;+1/p-1
InChIKeyDSFKEXJZQUZADH-UHFFFAOYSA-M
MW1108.94 g/mol
LogP4.64
Rot. Bonds15

About sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate

sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate (PubChem CID 159048915) has the molecular formula C46H57F12N4NaO12 and a molecular weight of 1108.94 g/mol. Its IUPAC name is sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namesodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate
PubChem CID159048915
Molecular FormulaC46H57F12N4NaO12
Molecular Weight1108.94 g/mol
Exact Mass1108.37
IUPAC Namesodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)OC(C)OC(=O)C(C)C)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C26H34F6N2O7.C20H24F6N2O5.Na/c1-15(2)20(35)38-17(4)39-22(36)24(5,6)41-19-13-16(3)7-8-18(19)14-33-9-11-34(12-10-33)23(37)40-21(25(27,28)29)26(30,31)32;1-12-4-5-13(14(10-12)33-18(2,3)16(29)30)11-27-6-8-28(9-7-27)17(31)32-15(19(21,22)23)20(24,25)26;/h7-8,13,15,17,21H,9-12,14H2,1-6H3;4-5,10,15H,6-9,11H2,1-3H3,(H,29,30);/q;;+1/p-1
InChIKeyDSFKEXJZQUZADH-UHFFFAOYSA-M
XLogP4.64
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 146257879
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156577150
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
bis(carbon dioxide);1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-(4-methylpiperazine-1-carbonyl)phenyl]methyl]piperazine-1-carboxylate
CID 160513971
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424

Frequently Asked Questions

What is the IUPAC name of sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate?
The IUPAC name of sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate (CID 159048915) is sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)OC(C)OC(=O)C(C)C)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate?
The InChIKey is DSFKEXJZQUZADH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34F6N2O7.C20H24F6N2O5.Na/c1-15(2)20(35)38-17(4)39-22(36)24(5,6)41-19-13-16(3)7-8-18(19)14-33-9-11-34(12-10-33)23(37)40-21(25(27,28)29)26(30,31)32;1-12-4-5-13(14(10-12)33-18(2,3)16(29)30)11-27-6-8-28(9-7-27)17(31)32-15(19(21,22)23)20(24,25)26;/h7-8,13,15,17,21H,9-12,14H2,1-6H3;4-5,10,15H,6-9,11H2,1-3H3,(H,29,30);/q;;+1/p-1.
What are the key properties of sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate?
sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate has a molecular weight of 1108.94 g/mol, XLogP of 4.64, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 159048915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).