4-[[(1S,5R)-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 118354057

IUPAC4-[[(1S,5R)-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(CN2[C@@H]3CC[C@H]2CC(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)/t16-,17+,18?
InChIKeyZWWGYDJPSRVEGI-JWTNVVGKSA-N
MW593.01 g/mol
LogP5.78
Rot. Bonds7

About 4-[[(1S,5R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[(1S,5R)-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 118354057) has the molecular formula C26H26ClF5N2O4S and a molecular weight of 593.01 g/mol. Its IUPAC name is 4-[[(1S,5R)-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-[[(1S,5R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118354057
Molecular FormulaC26H26ClF5N2O4S
Molecular Weight593.01 g/mol
Exact Mass592.12
IUPAC Name4-[[(1S,5R)-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(CN2[C@@H]3CC[C@H]2CC(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)/t16-,17+,18?
InChIKeyZWWGYDJPSRVEGI-JWTNVVGKSA-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-[[(1S,5R)-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

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Related Compounds

Nav1.7-IN-6
CID 118120526
4-((1-(3-chloro-2-fluoro-5-(trifluoromethyl)benzyl)-4-methylpiperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 118110477
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110575
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzamide
CID 118110688
5-cyclopropyl-4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110725
4-[[1-[1-(3-chlorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110757
4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110780
4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110869
4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110929
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110931
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110933
4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110934

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-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-[[(1S,5R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118354057) is 4-[[(1S,5R)-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-[[(1S,5R)-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-[[(1S,5R)-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(CN2[C@@H]3CC[C@H]2CC(Oc2cc(C(F)(F)F)cc(Cl)c2F)C3)cc1F.
What is the InChIKey of 4-[[(1S,5R)-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-JWTNVVGKSA-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)/t16-,17+,18?.
What are the key properties of 4-[[(1S,5R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[(1S,5R)-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-[[(1S,5R)-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 118354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).