[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate

C30H35F3N4O6 — CID 67129483

IUPAC[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(N6CCN(C(F)(F)F)CC6)cc5)COC34)cc2)CC1
InChIInChI=1S/C30H35F3N4O6/c1-34-10-12-35(13-11-34)22-6-2-20(3-7-22)28(38)42-24-18-40-27-25(19-41-26(24)27)43-29(39)21-4-8-23(9-5-21)36-14-16-37(17-15-36)30(31,32)33/h2-9,24-27H,10-19H2,1H3
InChIKeyGGSGHXNGGPMSQC-UHFFFAOYSA-N
MW604.63 g/mol
LogP2.63
Rot. Bonds6

About [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate

[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 67129483) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Name[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate
PubChem CID67129483
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(N6CCN(C(F)(F)F)CC6)cc5)COC34)cc2)CC1
InChIInChI=1S/C30H35F3N4O6/c1-34-10-12-35(13-11-34)22-6-2-20(3-7-22)28(38)42-24-18-40-27-25(19-41-26(24)27)43-29(39)21-4-8-23(9-5-21)36-14-16-37(17-15-36)30(31,32)33/h2-9,24-27H,10-19H2,1H3
InChIKeyGGSGHXNGGPMSQC-UHFFFAOYSA-N
XLogP2.63
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate (CID 67129483) is [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC3COC4C(OC(=O)c5ccc(N6CCN(C(F)(F)F)CC6)cc5)COC34)cc2)CC1.
What is the InChIKey of [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is GGSGHXNGGPMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c1-34-10-12-35(13-11-34)22-6-2-20(3-7-22)28(38)42-24-18-40-27-25(19-41-26(24)27)43-29(39)21-4-8-23(9-5-21)36-14-16-37(17-15-36)30(31,32)33/h2-9,24-27H,10-19H2,1H3.
What are the key properties of [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate?
[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 604.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 67129483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).