methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate

C24H22F2N2O3S — CID 35188656

IUPACmethyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C24H22F2N2O3S/c1-31-24(30)21-11-10-20(32-21)23(29)28-14-12-27(13-15-28)22(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h2-11,22H,12-15H2,1H3
InChIKeyCOZPXAMWIBAKKL-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.36
Rot. Bonds5

About methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate

methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate (PubChem CID 35188656) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
PubChem CID35188656
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC Namemethyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C24H22F2N2O3S/c1-31-24(30)21-11-10-20(32-21)23(29)28-14-12-27(13-15-28)22(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h2-11,22H,12-15H2,1H3
InChIKeyCOZPXAMWIBAKKL-UHFFFAOYSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate (CID 35188656) is methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The InChIKey is COZPXAMWIBAKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c1-31-24(30)21-11-10-20(32-21)23(29)28-14-12-27(13-15-28)22(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h2-11,22H,12-15H2,1H3.
What are the key properties of methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate has a molecular weight of 456.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 35188656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).