4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C22H23ClF2N2O4S — CID 118111189

IUPAC4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(Cl)c(F)c3)C2)cc1F
InChIInChI=1S/C22H23ClF2N2O4S/c1-32(29,30)26-22(28)17-7-16(15-3-4-15)21(8-19(17)24)31-12-14-10-27(11-14)9-13-2-5-18(23)20(25)6-13/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,26,28)
InChIKeyGCKAUEWKJKBEPC-UHFFFAOYSA-N
MW484.95 g/mol
LogP3.70
Rot. Bonds8

About 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118111189) has the molecular formula C22H23ClF2N2O4S and a molecular weight of 484.95 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118111189
Molecular FormulaC22H23ClF2N2O4S
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Name4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(Cl)c(F)c3)C2)cc1F
InChIInChI=1S/C22H23ClF2N2O4S/c1-32(29,30)26-22(28)17-7-16(15-3-4-15)21(8-19(17)24)31-12-14-10-27(11-14)9-13-2-5-18(23)20(25)6-13/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,26,28)
InChIKeyGCKAUEWKJKBEPC-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen
CID 144850456
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(R)-(3,5-dichlorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(S)-(3,5-dichlorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 162067376
4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 144849798
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118120409
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118111189) is 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(Cl)c(F)c3)C2)cc1F.
What is the InChIKey of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is GCKAUEWKJKBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4S/c1-32(29,30)26-22(28)17-7-16(15-3-4-15)21(8-19(17)24)31-12-14-10-27(11-14)9-13-2-5-18(23)20(25)6-13/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,26,28).
What are the key properties of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 484.95 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).