1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine

C31H28F3NO3S — CID 68902535

IUPAC1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESCS(=O)(=O)c1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H28F3NO3S/c1-39(36,37)26-18-16-24(17-19-26)30(27-14-8-9-15-28(27)31(32,33)34)38-25-20-35(21-25)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,25,29-30H,20-21H2,1H3
InChIKeyVYVUTMSHBISFKM-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.69
Rot. Bonds8

About 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine

1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine (PubChem CID 68902535) has the molecular formula C31H28F3NO3S and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
PubChem CID68902535
Molecular FormulaC31H28F3NO3S
Molecular Weight551.63 g/mol
Exact Mass551.17
IUPAC Name1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESCS(=O)(=O)c1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H28F3NO3S/c1-39(36,37)26-18-16-24(17-19-26)30(27-14-8-9-15-28(27)31(32,33)34)38-25-20-35(21-25)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,25,29-30H,20-21H2,1H3
InChIKeyVYVUTMSHBISFKM-UHFFFAOYSA-N
XLogP6.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The IUPAC name of 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine (CID 68902535) is 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine.
What is the SMILES notation for 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The canonical SMILES for 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine is CS(=O)(=O)c1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The InChIKey is VYVUTMSHBISFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO3S/c1-39(36,37)26-18-16-24(17-19-26)30(27-14-8-9-15-28(27)31(32,33)34)38-25-20-35(21-25)29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,25,29-30H,20-21H2,1H3.
What are the key properties of 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine has a molecular weight of 551.63 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine is sourced from PubChem (CID 68902535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).