[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate

C27H24Cl2F2N2O2 — CID 11455126

IUPAC[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H24Cl2F2N2O2/c1-32(2)27(34)35-16-25(19-11-23(30)13-24(31)12-19)20-14-33(15-20)26(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,26H,14-16H2,1-2H3
InChIKeyBHXCZTFEBYFGIS-UHFFFAOYSA-N
MW517.40 g/mol
LogP6.83
Rot. Bonds6

About [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate

[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate (PubChem CID 11455126) has the molecular formula C27H24Cl2F2N2O2 and a molecular weight of 517.40 g/mol. Its IUPAC name is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
PubChem CID11455126
Molecular FormulaC27H24Cl2F2N2O2
Molecular Weight517.40 g/mol
Exact Mass516.12
IUPAC Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H24Cl2F2N2O2/c1-32(2)27(34)35-16-25(19-11-23(30)13-24(31)12-19)20-14-33(15-20)26(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,26H,14-16H2,1-2H3
InChIKeyBHXCZTFEBYFGIS-UHFFFAOYSA-N
XLogP6.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate (CID 11455126) is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate is CN(C)C(=O)OCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The InChIKey is BHXCZTFEBYFGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O2/c1-32(2)27(34)35-16-25(19-11-23(30)13-24(31)12-19)20-14-33(15-20)26(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,26H,14-16H2,1-2H3.
What are the key properties of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate has a molecular weight of 517.40 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 11455126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).