3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine

C23H21ClF2N2O2S — CID 10276509

IUPAC3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccc(Cl)cc2)c2cccnc2)C1
InChIInChI=1S/C23H21ClF2N2O2S/c1-31(29,30)23(17-9-20(25)11-21(26)10-17)18-13-28(14-18)22(16-3-2-8-27-12-16)15-4-6-19(24)7-5-15/h2-12,18,22-23H,13-14H2,1H3/t22-,23?/m0/s1
InChIKeyUUXUEHHUJVXRSY-NQCNTLBGSA-N
MW462.95 g/mol
LogP4.82
Rot. Bonds6

About 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine

3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine (PubChem CID 10276509) has the molecular formula C23H21ClF2N2O2S and a molecular weight of 462.95 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
PubChem CID10276509
Molecular FormulaC23H21ClF2N2O2S
Molecular Weight462.95 g/mol
Exact Mass462.10
IUPAC Name3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccc(Cl)cc2)c2cccnc2)C1
InChIInChI=1S/C23H21ClF2N2O2S/c1-31(29,30)23(17-9-20(25)11-21(26)10-17)18-13-28(14-18)22(16-3-2-8-27-12-16)15-4-6-19(24)7-5-15/h2-12,18,22-23H,13-14H2,1H3/t22-,23?/m0/s1
InChIKeyUUXUEHHUJVXRSY-NQCNTLBGSA-N
XLogP4.82
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine?
The IUPAC name of 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine (CID 10276509) is 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine?
The canonical SMILES for 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine is CS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN([C@@H](c2ccc(Cl)cc2)c2cccnc2)C1.
What is the InChIKey of 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine?
The InChIKey is UUXUEHHUJVXRSY-NQCNTLBGSA-N. The full InChI is InChI=1S/C23H21ClF2N2O2S/c1-31(29,30)23(17-9-20(25)11-21(26)10-17)18-13-28(14-18)22(16-3-2-8-27-12-16)15-4-6-19(24)7-5-15/h2-12,18,22-23H,13-14H2,1H3/t22-,23?/m0/s1.
What are the key properties of 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine?
3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine has a molecular weight of 462.95 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine is sourced from PubChem (CID 10276509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).