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

C32H38F2N2O4 — CID 46880087

IUPAC6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one
SMILESCOc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C32H38F2N2O4/c1-38-29-20-23(21-30(39-2)32(29)40-3)22-35-16-18-36(19-17-35)31(37)7-5-4-6-28(24-8-12-26(33)13-9-24)25-10-14-27(34)15-11-25/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3
InChIKeyKMJUKMWZQZRWHI-UHFFFAOYSA-N
MW552.66 g/mol
LogP6.03
Rot. Bonds12

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

6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one (PubChem CID 46880087) has the molecular formula C32H38F2N2O4 and a molecular weight of 552.66 g/mol. Its IUPAC name is 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one
PubChem CID46880087
Molecular FormulaC32H38F2N2O4
Molecular Weight552.66 g/mol
Exact Mass552.28
IUPAC Name6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one
SMILESCOc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C32H38F2N2O4/c1-38-29-20-23(21-30(39-2)32(29)40-3)22-35-16-18-36(19-17-35)31(37)7-5-4-6-28(24-8-12-26(33)13-9-24)25-10-14-27(34)15-11-25/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3
InChIKeyKMJUKMWZQZRWHI-UHFFFAOYSA-N
XLogP6.03
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one with MolForge

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Related Compounds

Lomerizine
CID 3949
Lomerizine Hydrochloride
CID 122125
1-(6,6-Bis(4-fluorophenyl)hexyl)-4-(3,4,5-trimethoxybenzyl)piperazine
CID 10187118
Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-
CID 120984
LOMERIZINE DiHCl
CID 13579832
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 2880001
2-Methyl-1,4-bis(3,4,5-trimethoxybenzoyl)piperazine
CID 460553
1-[4-[(3,5-Dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 9984183
3,3-Diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10099069
(3S,6S)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10164519
(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10185204

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one (CID 46880087) is 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one is COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one?
The InChIKey is KMJUKMWZQZRWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O4/c1-38-29-20-23(21-30(39-2)32(29)40-3)22-35-16-18-36(19-17-35)31(37)7-5-4-6-28(24-8-12-26(33)13-9-24)25-10-14-27(34)15-11-25/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3.
What are the key properties of 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one?
6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one has a molecular weight of 552.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 46880087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).