1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate

C24H29F6N3O5 — CID 146263460

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)C(C)(C)Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1
InChIInChI=1S/C24H29F6N3O5/c1-4-5-10-36-20(34)22(2,3)38-18-12-16(14-31)11-17(13-18)15-32-6-8-33(9-7-32)21(35)37-19(23(25,26)27)24(28,29)30/h11-13,19H,4-10,15H2,1-3H3
InChIKeyVHXHVKQVUHOTSD-UHFFFAOYSA-N
MW553.50 g/mol
LogP4.81
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate (PubChem CID 146263460) has the molecular formula C24H29F6N3O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate
PubChem CID146263460
Molecular FormulaC24H29F6N3O5
Molecular Weight553.50 g/mol
Exact Mass553.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)C(C)(C)Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1
InChIInChI=1S/C24H29F6N3O5/c1-4-5-10-36-20(34)22(2,3)38-18-12-16(14-31)11-17(13-18)15-32-6-8-33(9-7-32)21(35)37-19(23(25,26)27)24(28,29)30/h11-13,19H,4-10,15H2,1-3H3
InChIKeyVHXHVKQVUHOTSD-UHFFFAOYSA-N
XLogP4.81
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate (CID 146263460) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate is CCCCOC(=O)C(C)(C)Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VHXHVKQVUHOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N3O5/c1-4-5-10-36-20(34)22(2,3)38-18-12-16(14-31)11-17(13-18)15-32-6-8-33(9-7-32)21(35)37-19(23(25,26)27)24(28,29)30/h11-13,19H,4-10,15H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146263460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).