4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C25H25ClF6N2O4S — CID 118120526

About 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120526) has the molecular formula C25H25ClF6N2O4S and a molecular weight of 598.99 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 118120526
• Molecular Formula: C25H25ClF6N2O4S
• Molecular Weight: 598.99 g/mol
• Exact Mass: 598.11
• IUPAC Name: 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
• InChI: InChI=1S/C25H25ClF6N2O4S/c1-39(36,37)33-23(35)18-10-17(14-2-3-14)21(11-20(18)27)38-13-24(29)4-6-34(7-5-24)12-15-8-16(25(30,31)32)9-19(26)22(15)28/h8-11,14H,2-7,12-13H2,1H3,(H,33,35)
• InChIKey: FCTMRPTVPHVTTN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.99
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118120526) is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.

What is the InChIKey of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is FCTMRPTVPHVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF6N2O4S/c1-39(36,37)33-23(35)18-10-17(14-2-3-14)21(11-20(18)27)38-13-24(29)4-6-34(7-5-24)12-15-8-16(25(30,31)32)9-19(26)22(15)28/h8-11,14H,2-7,12-13H2,1H3,(H,33,35).

What are the key properties of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 598.99 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).