1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

C41H55F2N3O3 — CID 10349557

IUPAC1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCN(C)CCOc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C41H55F2N3O3/c1-40(2,3)35-27-31(28-36(41(4,5)6)38(35)49-26-25-44(7)8)39(48)46-23-21-45(22-24-46)37(47)12-10-9-11-34(29-13-17-32(42)18-14-29)30-15-19-33(43)20-16-30/h13-20,27-28,34H,9-12,21-26H2,1-8H3
InChIKeyAOHLSLQKXPWNJV-UHFFFAOYSA-N
MW675.91 g/mol
LogP8.18
Rot. Bonds12

About 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 10349557) has the molecular formula C41H55F2N3O3 and a molecular weight of 675.91 g/mol. Its IUPAC name is 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID10349557
Molecular FormulaC41H55F2N3O3
Molecular Weight675.91 g/mol
Exact Mass675.42
IUPAC Name1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESCN(C)CCOc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIInChI=1S/C41H55F2N3O3/c1-40(2,3)35-27-31(28-36(41(4,5)6)38(35)49-26-25-44(7)8)39(48)46-23-21-45(22-24-46)37(47)12-10-9-11-34(29-13-17-32(42)18-14-29)30-15-19-33(43)20-16-30/h13-20,27-28,34H,9-12,21-26H2,1-8H3
InChIKeyAOHLSLQKXPWNJV-UHFFFAOYSA-N
XLogP8.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 10349557) is 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is CN(C)CCOc1c(C(C)(C)C)cc(C(=O)N2CCN(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-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is AOHLSLQKXPWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55F2N3O3/c1-40(2,3)35-27-31(28-36(41(4,5)6)38(35)49-26-25-44(7)8)39(48)46-23-21-45(22-24-46)37(47)12-10-9-11-34(29-13-17-32(42)18-14-29)30-15-19-33(43)20-16-30/h13-20,27-28,34H,9-12,21-26H2,1-8H3.
What are the key properties of 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 675.91 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-ditert-butyl-4-[2-(dimethylamino)ethoxy]benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 10349557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).