1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

C38H50F2N2O2 — CID 10393880

IUPAC1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCOc1c(C(C)(C)C)cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H50F2N2O2/c1-37(2,3)33-24-27(25-34(36(33)44-7)38(4,5)6)26-41-20-22-42(23-21-41)35(43)11-9-8-10-32(28-12-16-30(39)17-13-28)29-14-18-31(40)19-15-29/h12-19,24-25,32H,8-11,20-23,26H2,1-7H3
InChIKeyWFWWRMLXRXPPQR-UHFFFAOYSA-N
MW604.83 g/mol
LogP8.61
Rot. Bonds10

About 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 10393880) has the molecular formula C38H50F2N2O2 and a molecular weight of 604.83 g/mol. Its IUPAC name is 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID10393880
Molecular FormulaC38H50F2N2O2
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCOc1c(C(C)(C)C)cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C38H50F2N2O2/c1-37(2,3)33-24-27(25-34(36(33)44-7)38(4,5)6)26-41-20-22-42(23-21-41)35(43)11-9-8-10-32(28-12-16-30(39)17-13-28)29-14-18-31(40)19-15-29/h12-19,24-25,32H,8-11,20-23,26H2,1-7H3
InChIKeyWFWWRMLXRXPPQR-UHFFFAOYSA-N
XLogP8.61
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 ≤ 58.61
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 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 10393880) is 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is COc1c(C(C)(C)C)cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C.
What is the InChIKey of 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is WFWWRMLXRXPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N2O2/c1-37(2,3)33-24-27(25-34(36(33)44-7)38(4,5)6)26-41-20-22-42(23-21-41)35(43)11-9-8-10-32(28-12-16-30(39)17-13-28)29-14-18-31(40)19-15-29/h12-19,24-25,32H,8-11,20-23,26H2,1-7H3.
What are the key properties of 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 604.83 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 10393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).