1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine

C29H29ClF2N2O2S — CID 10119765

IUPAC1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCCC3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29ClF2N2O2S/c1-37(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-8-10-25(30)11-9-22)21-6-4-20(5-7-21)17-33-12-2-3-13-33/h4-11,14-16,28H,2-3,12-13,17-19H2,1H3/t28-/m0/s1
InChIKeyZGLXDYITFVRVCG-NDEPHWFRSA-N
MW543.08 g/mol
LogP6.07
Rot. Bonds7

About 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine

1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine (PubChem CID 10119765) has the molecular formula C29H29ClF2N2O2S and a molecular weight of 543.08 g/mol. Its IUPAC name is 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine
PubChem CID10119765
Molecular FormulaC29H29ClF2N2O2S
Molecular Weight543.08 g/mol
Exact Mass542.16
IUPAC Name1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCCC3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H29ClF2N2O2S/c1-37(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-8-10-25(30)11-9-22)21-6-4-20(5-7-21)17-33-12-2-3-13-33/h4-11,14-16,28H,2-3,12-13,17-19H2,1H3/t28-/m0/s1
InChIKeyZGLXDYITFVRVCG-NDEPHWFRSA-N
XLogP6.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine (CID 10119765) is 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine is CS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCCC3)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine?
The InChIKey is ZGLXDYITFVRVCG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29ClF2N2O2S/c1-37(35,36)29(23-14-26(31)16-27(32)15-23)24-18-34(19-24)28(22-8-10-25(30)11-9-22)21-6-4-20(5-7-21)17-33-12-2-3-13-33/h4-11,14-16,28H,2-3,12-13,17-19H2,1H3/t28-/m0/s1.
What are the key properties of 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine?
1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine has a molecular weight of 543.08 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine is sourced from PubChem (CID 10119765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).