methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate

C26H24F2N2O3 — CID 24550836

IUPACmethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-33-26(32)21-4-2-20(3-5-21)25(31)30-16-14-29(15-17-30)24(18-6-10-22(27)11-7-18)19-8-12-23(28)13-9-19/h2-13,24H,14-17H2,1H3
InChIKeyGPPGQVBYNYUQGN-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.30
Rot. Bonds5

About methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate

methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate (PubChem CID 24550836) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
PubChem CID24550836
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namemethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-33-26(32)21-4-2-20(3-5-21)25(31)30-16-14-29(15-17-30)24(18-6-10-22(27)11-7-18)19-8-12-23(28)13-9-19/h2-13,24H,14-17H2,1H3
InChIKeyGPPGQVBYNYUQGN-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 30290633
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3296748
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 25093354
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119830290
CID 170307924
CID 170307924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate (CID 24550836) is methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate?
The InChIKey is GPPGQVBYNYUQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-33-26(32)21-4-2-20(3-5-21)25(31)30-16-14-29(15-17-30)24(18-6-10-22(27)11-7-18)19-8-12-23(28)13-9-19/h2-13,24H,14-17H2,1H3.
What are the key properties of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate?
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate has a molecular weight of 450.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 24550836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).