3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide

C37H38F4N4O5 — CID 163362920

About 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide

3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 163362920) has the molecular formula C37H38F4N4O5 and a molecular weight of 694.73 g/mol. Its IUPAC name is 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 163362920
• Molecular Formula: C37H38F4N4O5
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.28
• IUPAC Name: 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
• SMILES: CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CCCC3)cc(C(F)(F)F)c2)c(F)c1
• InChI: InChI=1S/C37H38F4N4O5/c1-3-49-33-21-35(50-23-24-6-10-30(48-2)11-7-24)43-22-31(33)25-8-9-26(32(38)18-25)19-34(46)44-29-17-27(16-28(20-29)37(39,40)41)36(47)42-12-15-45-13-4-5-14-45/h6-11,16-18,20-22H,3-5,12-15,19,23H2,1-2H3,(H,42,47)(H,44,46)
• InChIKey: VGQIQTYCKCNXMK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide (CID 163362920) is 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide is CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CCCC3)cc(C(F)(F)F)c2)c(F)c1.

What is the InChIKey of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?

The InChIKey is VGQIQTYCKCNXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N4O5/c1-3-49-33-21-35(50-23-24-6-10-30(48-2)11-7-24)43-22-31(33)25-8-9-26(32(38)18-25)19-34(46)44-29-17-27(16-28(20-29)37(39,40)41)36(47)42-12-15-45-13-4-5-14-45/h6-11,16-18,20-22H,3-5,12-15,19,23H2,1-2H3,(H,42,47)(H,44,46).

What are the key properties of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?

3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 694.73 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).