4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C25H28ClF4N3O4S — CID 144850847

About 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 144850847) has the molecular formula C25H28ClF4N3O4S and a molecular weight of 578.03 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 144850847
• Molecular Formula: C25H28ClF4N3O4S
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.14
• IUPAC Name: 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• SMILES: CC[C@H]1C[C@@H](Oc2cc(C(F)(F)F)c(Cl)cn2)CCN1Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1
• InChI: InChI=1S/C25H28ClF4N3O4S/c1-3-16-9-17(37-23-11-20(25(28,29)30)21(26)12-31-23)6-7-33(16)13-15-8-22(27)19(10-18(15)14-4-5-14)24(34)32-38(2,35)36/h8,10-12,14,16-17H,3-7,9,13H2,1-2H3,(H,32,34)/t16-,17-/m0/s1
• InChIKey: YXUHAGGNWXWWJR-IRXDYDNUSA-N
• XLogP: 5.28
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 144850847) is 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CC[C@H]1C[C@@H](Oc2cc(C(F)(F)F)c(Cl)cn2)CCN1Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1.

What is the InChIKey of 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is YXUHAGGNWXWWJR-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H28ClF4N3O4S/c1-3-16-9-17(37-23-11-20(25(28,29)30)21(26)12-31-23)6-7-33(16)13-15-8-22(27)19(10-18(15)14-4-5-14)24(34)32-38(2,35)36/h8,10-12,14,16-17H,3-7,9,13H2,1-2H3,(H,32,34)/t16-,17-/m0/s1.

What are the key properties of 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 578.03 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 144850847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).