1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol

C25H24ClF2NO4S — CID 68588727

IUPAC1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(CO)cc2)C1
InChIInChI=1S/C25H24ClF2NO4S/c1-34(32,33)24(19-10-21(27)12-22(28)11-19)25(31)14-29(15-25)23(18-6-8-20(26)9-7-18)17-4-2-16(13-30)3-5-17/h2-12,23-24,30-31H,13-15H2,1H3
InChIKeyXKYQJQYQWVMXOY-UHFFFAOYSA-N
MW507.99 g/mol
LogP4.03
Rot. Bonds7

About 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol

1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol (PubChem CID 68588727) has the molecular formula C25H24ClF2NO4S and a molecular weight of 507.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol
PubChem CID68588727
Molecular FormulaC25H24ClF2NO4S
Molecular Weight507.99 g/mol
Exact Mass507.11
IUPAC Name1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(CO)cc2)C1
InChIInChI=1S/C25H24ClF2NO4S/c1-34(32,33)24(19-10-21(27)12-22(28)11-19)25(31)14-29(15-25)23(18-6-8-20(26)9-7-18)17-4-2-16(13-30)3-5-17/h2-12,23-24,30-31H,13-15H2,1H3
InChIKeyXKYQJQYQWVMXOY-UHFFFAOYSA-N
XLogP4.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The IUPAC name of 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol (CID 68588727) is 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The canonical SMILES for 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol is CS(=O)(=O)C(c1cc(F)cc(F)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(CO)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The InChIKey is XKYQJQYQWVMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO4S/c1-34(32,33)24(19-10-21(27)12-22(28)11-19)25(31)14-29(15-25)23(18-6-8-20(26)9-7-18)17-4-2-16(13-30)3-5-17/h2-12,23-24,30-31H,13-15H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol has a molecular weight of 507.99 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol is sourced from PubChem (CID 68588727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).