[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone

C38H50F2N2O2 — CID 10461282

IUPAC[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone
SMILESCOc1c(C(C)(C)C)cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H50F2N2O2/c1-37(2,3)33-25-29(26-34(35(33)44-7)38(4,5)6)36(43)42-23-21-41(22-24-42)20-10-8-9-11-32(27-12-16-30(39)17-13-27)28-14-18-31(40)19-15-28/h12-19,25-26,32H,8-11,20-24H2,1-7H3
InChIKeyDQYMRJZVWUVEHQ-UHFFFAOYSA-N
MW604.83 g/mol
LogP8.72
Rot. Bonds10

About [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone

[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone (PubChem CID 10461282) has the molecular formula C38H50F2N2O2 and a molecular weight of 604.83 g/mol. Its IUPAC name is [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone
PubChem CID10461282
Molecular FormulaC38H50F2N2O2
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone
SMILESCOc1c(C(C)(C)C)cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H50F2N2O2/c1-37(2,3)33-25-29(26-34(35(33)44-7)38(4,5)6)36(43)42-23-21-41(22-24-42)20-10-8-9-11-32(27-12-16-30(39)17-13-27)28-14-18-31(40)19-15-28/h12-19,25-26,32H,8-11,20-24H2,1-7H3
InChIKeyDQYMRJZVWUVEHQ-UHFFFAOYSA-N
XLogP8.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone?
The IUPAC name of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone (CID 10461282) is [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone?
The canonical SMILES for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone is COc1c(C(C)(C)C)cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C.
What is the InChIKey of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone?
The InChIKey is DQYMRJZVWUVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N2O2/c1-37(2,3)33-25-29(26-34(35(33)44-7)38(4,5)6)36(43)42-23-21-41(22-24-42)20-10-8-9-11-32(27-12-16-30(39)17-13-27)28-14-18-31(40)19-15-28/h12-19,25-26,32H,8-11,20-24H2,1-7H3.
What are the key properties of [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone?
[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone has a molecular weight of 604.83 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]-(3,5-ditert-butyl-4-methoxyphenyl)methanone is sourced from PubChem (CID 10461282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).