1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C24H29ClF2N2O2 — CID 46090311

IUPAC1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClF2N2O2/c1-24(2,3)23(30)29-13-11-28(12-14-29)15-22(17-7-9-18(25)10-8-17)31-16-19-20(26)5-4-6-21(19)27/h4-10,22H,11-16H2,1-3H3
InChIKeyUMQDOIVNXYPHTD-UHFFFAOYSA-N
MW450.96 g/mol
LogP5.07
Rot. Bonds6

About 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46090311) has the molecular formula C24H29ClF2N2O2 and a molecular weight of 450.96 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID46090311
Molecular FormulaC24H29ClF2N2O2
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClF2N2O2/c1-24(2,3)23(30)29-13-11-28(12-14-29)15-22(17-7-9-18(25)10-8-17)31-16-19-20(26)5-4-6-21(19)27/h4-10,22H,11-16H2,1-3H3
InChIKeyUMQDOIVNXYPHTD-UHFFFAOYSA-N
XLogP5.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 46090311) is 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UMQDOIVNXYPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N2O2/c1-24(2,3)23(30)29-13-11-28(12-14-29)15-22(17-7-9-18(25)10-8-17)31-16-19-20(26)5-4-6-21(19)27/h4-10,22H,11-16H2,1-3H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 450.96 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46090311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).