4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C26H26ClF5N2O4S — CID 118359731

IUPAC4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(C(F)(F)F)cc(Cl)c2F)C3)cc1F
InChIInChI=1S/C26H26ClF5N2O4S/c1-39(36,37)33-25(35)20-11-19(13-2-3-13)14(6-22(20)28)12-34-16-4-5-17(34)10-18(9-16)38-23-8-15(26(30,31)32)7-21(27)24(23)29/h6-8,11,13,16-18H,2-5,9-10,12H2,1H3,(H,33,35)
InChIKeyZWWGYDJPSRVEGI-UHFFFAOYSA-N
MW593.01 g/mol
LogP5.78
Rot. Bonds7

About 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118359731) has the molecular formula C26H26ClF5N2O4S and a molecular weight of 593.01 g/mol. Its IUPAC name is 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118359731
Molecular FormulaC26H26ClF5N2O4S
Molecular Weight593.01 g/mol
Exact Mass592.12
IUPAC Name4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(C(F)(F)F)cc(Cl)c2F)C3)cc1F
InChIInChI=1S/C26H26ClF5N2O4S/c1-39(36,37)33-25(35)20-11-19(13-2-3-13)14(6-22(20)28)12-34-16-4-5-17(34)10-18(9-16)38-23-8-15(26(30,31)32)7-21(27)24(23)29/h6-8,11,13,16-18H,2-5,9-10,12H2,1H3,(H,33,35)
InChIKeyZWWGYDJPSRVEGI-UHFFFAOYSA-N
XLogP5.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118359731) is 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(Oc2cc(C(F)(F)F)cc(Cl)c2F)C3)cc1F.
What is the InChIKey of 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is ZWWGYDJPSRVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N2O4S/c1-39(36,37)33-25(35)20-11-19(13-2-3-13)14(6-22(20)28)12-34-16-4-5-17(34)10-18(9-16)38-23-8-15(26(30,31)32)7-21(27)24(23)29/h6-8,11,13,16-18H,2-5,9-10,12H2,1H3,(H,33,35).
What are the key properties of 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 593.01 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118359731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).