4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one

C29H28ClF2N3O3S — CID 10120738

IUPAC4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCNC(=O)C3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28ClF2N3O3S/c1-39(37,38)29(22-12-25(31)14-26(32)13-22)23-16-35(17-23)28(21-6-8-24(30)9-7-21)20-4-2-19(3-5-20)15-34-11-10-33-27(36)18-34/h2-9,12-14,28H,10-11,15-18H2,1H3,(H,33,36)/t28-/m0/s1
InChIKeyYJUZICZHFJUQMC-NDEPHWFRSA-N
MW572.08 g/mol
LogP4.41
Rot. Bonds7

About 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one

4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one (PubChem CID 10120738) has the molecular formula C29H28ClF2N3O3S and a molecular weight of 572.08 g/mol. Its IUPAC name is 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
PubChem CID10120738
Molecular FormulaC29H28ClF2N3O3S
Molecular Weight572.08 g/mol
Exact Mass571.15
IUPAC Name4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCNC(=O)C3)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28ClF2N3O3S/c1-39(37,38)29(22-12-25(31)14-26(32)13-22)23-16-35(17-23)28(21-6-8-24(30)9-7-21)20-4-2-19(3-5-20)15-34-11-10-33-27(36)18-34/h2-9,12-14,28H,10-11,15-18H2,1H3,(H,33,36)/t28-/m0/s1
InChIKeyYJUZICZHFJUQMC-NDEPHWFRSA-N
XLogP4.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.08
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one (CID 10120738) is 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one is CS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(CN3CCNC(=O)C3)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one?
The InChIKey is YJUZICZHFJUQMC-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3S/c1-39(37,38)29(22-12-25(31)14-26(32)13-22)23-16-35(17-23)28(21-6-8-24(30)9-7-21)20-4-2-19(3-5-20)15-34-11-10-33-27(36)18-34/h2-9,12-14,28H,10-11,15-18H2,1H3,(H,33,36)/t28-/m0/s1.
What are the key properties of 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one?
4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one has a molecular weight of 572.08 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 10120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).