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

C32H35ClF2N2O2S — CID 10167235

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

1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine (PubChem CID 10167235) has the molecular formula C32H35ClF2N2O2S and a molecular weight of 585.16 g/mol. Its IUPAC name is 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine.

Molecular Properties

• Compound Name: 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
• PubChem CID: 10167235
• Molecular Formula: C32H35ClF2N2O2S
• Molecular Weight: 585.16 g/mol
• Exact Mass: 584.21
• IUPAC Name: 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
• SMILES: CC1(C)CCCN(Cc2ccc([C@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)C1
• InChI: InChI=1S/C32H35ClF2N2O2S/c1-32(2)13-4-14-36(21-32)18-22-5-7-23(8-6-22)30(24-9-11-27(33)12-10-24)37-19-26(20-37)31(40(3,38)39)25-15-28(34)17-29(35)16-25/h5-12,15-17,30H,4,13-14,18-21H2,1-3H3/t30-/m1/s1
• InChIKey: WKOAOEVZSBATJT-SSEXGKCCSA-N
• XLogP: 7.10
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.16
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?

The IUPAC name of 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine (CID 10167235) is 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine.

What is the SMILES notation for 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?

The canonical SMILES for 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine is CC1(C)CCCN(Cc2ccc([C@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)C1.

What is the InChIKey of 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?

The InChIKey is WKOAOEVZSBATJT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35ClF2N2O2S/c1-32(2)13-4-14-36(21-32)18-22-5-7-23(8-6-22)30(24-9-11-27(33)12-10-24)37-19-26(20-37)31(40(3,38)39)25-15-28(34)17-29(35)16-25/h5-12,15-17,30H,4,13-14,18-21H2,1-3H3/t30-/m1/s1.

What are the key properties of 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?

1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine has a molecular weight of 585.16 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 10167235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).