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

C28H28Cl2F2N2O2 — CID 11752955

IUPAC[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate
SMILESCC(OC(=O)N(C)C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H28Cl2F2N2O2/c1-17(36-28(35)33(2)3)26(20-12-24(31)14-25(32)13-20)21-15-34(16-21)27(18-4-8-22(29)9-5-18)19-6-10-23(30)11-7-19/h4-14,17,21,26-27H,15-16H2,1-3H3
InChIKeyYMZACEVMJJQRTC-UHFFFAOYSA-N
MW533.45 g/mol
LogP7.16
Rot. Bonds7

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

[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate (PubChem CID 11752955) has the molecular formula C28H28Cl2F2N2O2 and a molecular weight of 533.45 g/mol. Its IUPAC name is [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate
PubChem CID11752955
Molecular FormulaC28H28Cl2F2N2O2
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Name[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate
SMILESCC(OC(=O)N(C)C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H28Cl2F2N2O2/c1-17(36-28(35)33(2)3)26(20-12-24(31)14-25(32)13-20)21-15-34(16-21)27(18-4-8-22(29)9-5-18)19-6-10-23(30)11-7-19/h4-14,17,21,26-27H,15-16H2,1-3H3
InChIKeyYMZACEVMJJQRTC-UHFFFAOYSA-N
XLogP7.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate (CID 11752955) is [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate is CC(OC(=O)N(C)C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate?
The InChIKey is YMZACEVMJJQRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N2O2/c1-17(36-28(35)33(2)3)26(20-12-24(31)14-25(32)13-20)21-15-34(16-21)27(18-4-8-22(29)9-5-18)19-6-10-23(30)11-7-19/h4-14,17,21,26-27H,15-16H2,1-3H3.
What are the key properties of [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate?
[1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate has a molecular weight of 533.45 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)propan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 11752955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).