5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C27H31Cl2FN2O4S — CID 144850234

About 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 144850234) has the molecular formula C27H31Cl2FN2O4S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 144850234
• Molecular Formula: C27H31Cl2FN2O4S
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.14
• IUPAC Name: 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• SMILES: C[C@H](c1cc(Cl)cc(Cl)c1)N1C2CC[C@@H]1CC(COc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1)C2
• InChI: InChI=1S/C27H31Cl2FN2O4S/c1-15(18-9-19(28)11-20(29)10-18)32-21-5-6-22(32)8-16(7-21)14-36-26-13-25(30)24(12-23(26)17-3-4-17)27(33)31-37(2,34)35/h9-13,15-17,21-22H,3-8,14H2,1-2H3,(H,31,33)/t15-,16?,21-,22?/m1/s1
• InChIKey: MVEPDUKIVTZGJC-YJBFJXLGSA-N
• XLogP: 6.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 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) is 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is C[C@H](c1cc(Cl)cc(Cl)c1)N1C2CC[C@@H]1CC(COc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1)C2.

What is the InChIKey of 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is MVEPDUKIVTZGJC-YJBFJXLGSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O4S/c1-15(18-9-19(28)11-20(29)10-18)32-21-5-6-22(32)8-16(7-21)14-36-26-13-25(30)24(12-23(26)17-3-4-17)27(33)31-37(2,34)35/h9-13,15-17,21-22H,3-8,14H2,1-2H3,(H,31,33)/t15-,16?,21-,22?/m1/s1.

What are the key properties of 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 569.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 144850234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).