4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

C25H26ClF5N2O6S — CID 118110538

About 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110538) has the molecular formula C25H26ClF5N2O6S and a molecular weight of 613.00 g/mol. Its IUPAC name is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118110538
• Molecular Formula: C25H26ClF5N2O6S
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.11
• IUPAC Name: 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25ClF2N2O4S.C2HF3O2/c1-33(30,31)27-23(29)20-11-19(14-2-3-14)16(9-22(20)26)12-28-6-7-32-18(13-28)8-15-4-5-17(25)10-21(15)24;3-2(4,5)1(6)7/h4-5,9-11,14,18H,2-3,6-8,12-13H2,1H3,(H,27,29);(H,6,7)/t18-;/m1./s1
• InChIKey: ACGNGRIJPQAYFR-GMUIIQOCSA-N
• XLogP: 4.26
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.00
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 118110538) is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ACGNGRIJPQAYFR-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S.C2HF3O2/c1-33(30,31)27-23(29)20-11-19(14-2-3-14)16(9-22(20)26)12-28-6-7-32-18(13-28)8-15-4-5-17(25)10-21(15)24;3-2(4,5)1(6)7/h4-5,9-11,14,18H,2-3,6-8,12-13H2,1H3,(H,27,29);(H,6,7)/t18-;/m1./s1.

What are the key properties of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.00 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).