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

C26H26Cl2F2N2O2S — CID 68586818

IUPAC2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1(CCN)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2F2N2O2S/c1-35(33,34)25(19-12-22(29)14-23(30)13-19)26(10-11-31)15-32(16-26)24(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18/h2-9,12-14,24-25H,10-11,15-16,31H2,1H3
InChIKeyYIZKDDFWWLKSCC-UHFFFAOYSA-N
MW539.48 g/mol
LogP5.80
Rot. Bonds8

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

2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine (PubChem CID 68586818) has the molecular formula C26H26Cl2F2N2O2S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine
PubChem CID68586818
Molecular FormulaC26H26Cl2F2N2O2S
Molecular Weight539.48 g/mol
Exact Mass538.11
IUPAC Name2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1(CCN)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2F2N2O2S/c1-35(33,34)25(19-12-22(29)14-23(30)13-19)26(10-11-31)15-32(16-26)24(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18/h2-9,12-14,24-25H,10-11,15-16,31H2,1H3
InChIKeyYIZKDDFWWLKSCC-UHFFFAOYSA-N
XLogP5.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine?
The IUPAC name of 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine (CID 68586818) is 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine is CS(=O)(=O)C(c1cc(F)cc(F)c1)C1(CCN)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine?
The InChIKey is YIZKDDFWWLKSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O2S/c1-35(33,34)25(19-12-22(29)14-23(30)13-19)26(10-11-31)15-32(16-26)24(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18/h2-9,12-14,24-25H,10-11,15-16,31H2,1H3.
What are the key properties of 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine?
2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine has a molecular weight of 539.48 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine is sourced from PubChem (CID 68586818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).