3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C27H24Cl2F2N2O — CID 67065873

IUPAC3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2F2N2O/c1-26(2,16-32)27(34,19-11-23(30)13-24(31)12-19)20-14-33(15-20)25(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,20,25,34H,14-15H2,1-2H3
InChIKeyGYYHMVVFRGBEDZ-UHFFFAOYSA-N
MW501.40 g/mol
LogP6.73
Rot. Bonds6

About 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 67065873) has the molecular formula C27H24Cl2F2N2O and a molecular weight of 501.40 g/mol. Its IUPAC name is 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID67065873
Molecular FormulaC27H24Cl2F2N2O
Molecular Weight501.40 g/mol
Exact Mass500.12
IUPAC Name3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H24Cl2F2N2O/c1-26(2,16-32)27(34,19-11-23(30)13-24(31)12-19)20-14-33(15-20)25(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,20,25,34H,14-15H2,1-2H3
InChIKeyGYYHMVVFRGBEDZ-UHFFFAOYSA-N
XLogP6.73
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 67065873) is 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is GYYHMVVFRGBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O/c1-26(2,16-32)27(34,19-11-23(30)13-24(31)12-19)20-14-33(15-20)25(17-3-7-21(28)8-4-17)18-5-9-22(29)10-6-18/h3-13,20,25,34H,14-15H2,1-2H3.
What are the key properties of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 501.40 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 67065873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).