1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine

C24H21F4NOS — CID 69157355

IUPAC1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine
SMILESCS(=O)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F4NOS/c1-31(30)24(17-10-21(27)12-22(28)11-17)18-13-29(14-18)23(15-2-6-19(25)7-3-15)16-4-8-20(26)9-5-16/h2-12,18,23-24H,13-14H2,1H3
InChIKeyYMWSMLRRIYWOCS-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.38
Rot. Bonds6

About 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine

1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine (PubChem CID 69157355) has the molecular formula C24H21F4NOS and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine
PubChem CID69157355
Molecular FormulaC24H21F4NOS
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine
SMILESCS(=O)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F4NOS/c1-31(30)24(17-10-21(27)12-22(28)11-17)18-13-29(14-18)23(15-2-6-19(25)7-3-15)16-4-8-20(26)9-5-16/h2-12,18,23-24H,13-14H2,1H3
InChIKeyYMWSMLRRIYWOCS-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-1-(3,5-difluorophenyl)-2-methylpropan-2-ol
CID 11476275
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)methyl-sulfinoamino]azetidine
CID 22171705
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22506720
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
CID 68585436
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
CID 68585817
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
CID 68883997
1-benzhydryl-3-[2-fluoro-1-(3-fluorophenyl)-2-methylpropyl]azetidine
CID 68794269
3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
CID 10276509
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
CID 22506722
3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
CID 11293814

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine (CID 69157355) is 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine is CS(=O)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine?
The InChIKey is YMWSMLRRIYWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NOS/c1-31(30)24(17-10-21(27)12-22(28)11-17)18-13-29(14-18)23(15-2-6-19(25)7-3-15)16-4-8-20(26)9-5-16/h2-12,18,23-24H,13-14H2,1H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine?
1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine has a molecular weight of 447.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfinylmethyl]azetidine is sourced from PubChem (CID 69157355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).