5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid

C26H28F7N3O6S — CID 118110672

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110672) has the molecular formula C26H28F7N3O6S and a molecular weight of 643.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118110672
• Molecular Formula: C26H28F7N3O6S
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.16
• IUPAC Name: 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27F4N3O4S.C2HF3O2/c1-36(33,34)30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)35-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21;3-2(4,5)1(6)7/h2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32);(H,6,7)
• InChIKey: BRXHJHPGNPEBDR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid (CID 118110672) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BRXHJHPGNPEBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O4S.C2HF3O2/c1-36(33,34)30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)35-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21;3-2(4,5)1(6)7/h2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32);(H,6,7).

What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid?

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).