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

C27H26Cl2F2N2O2 — CID 11364383

IUPAC[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H26Cl2F2N2O2/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/h3-13,20,25-26H,14-16H2,1-2H3
InChIKeyNSNKOHYYVWBPBY-UHFFFAOYSA-N
MW519.42 g/mol
LogP6.77
Rot. Bonds7

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

[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate (PubChem CID 11364383) has the molecular formula C27H26Cl2F2N2O2 and a molecular weight of 519.42 g/mol. Its IUPAC name is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
PubChem CID11364383
Molecular FormulaC27H26Cl2F2N2O2
Molecular Weight519.42 g/mol
Exact Mass518.13
IUPAC Name[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H26Cl2F2N2O2/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/h3-13,20,25-26H,14-16H2,1-2H3
InChIKeyNSNKOHYYVWBPBY-UHFFFAOYSA-N
XLogP6.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 56.77
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-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate (CID 11364383) is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate is CN(C)C(=O)OCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
The InChIKey is NSNKOHYYVWBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F2N2O2/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/h3-13,20,25-26H,14-16H2,1-2H3.
What are the key properties of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate?
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate has a molecular weight of 519.42 g/mol, XLogP of 6.77, 7 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-yl]-2-(3,5-difluorophenyl)ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 11364383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).