ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide

C31H37F4N3O5 — CID 145146150

About ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide

ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide (PubChem CID 145146150) has the molecular formula C31H37F4N3O5 and a molecular weight of 607.65 g/mol. Its IUPAC name is ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
• PubChem CID: 145146150
• Molecular Formula: C31H37F4N3O5
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.27
• IUPAC Name: ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
• SMILES: CC.COc1cc(C(=O)NCC(O)(c2cc(C3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C29H31F4N3O5.C2H6/c1-40-25-15-20(4-7-24(25)41-13-12-37)27(38)35-17-28(39,29(31,32)33)26-16-21(18-8-10-34-11-9-18)14-23(36-26)19-2-5-22(30)6-3-19;1-2/h2-7,14-16,18,34,37,39H,8-13,17H2,1H3,(H,35,38);1-2H3
• InChIKey: OMWGKLCWWNFKHG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 112.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?

The IUPAC name of ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 145146150) is ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide.

What is the SMILES notation for ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?

The canonical SMILES for ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide is CC.COc1cc(C(=O)NCC(O)(c2cc(C3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.

What is the InChIKey of ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?

The InChIKey is OMWGKLCWWNFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O5.C2H6/c1-40-25-15-20(4-7-24(25)41-13-12-37)27(38)35-17-28(39,29(31,32)33)26-16-21(18-8-10-34-11-9-18)14-23(36-26)19-2-5-22(30)6-3-19;1-2/h2-7,14-16,18,34,37,39H,8-13,17H2,1H3,(H,35,38);1-2H3.

What are the key properties of ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?

ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide has a molecular weight of 607.65 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperidin-4-yl-2-pyridinyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 145146150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).