3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C32H38F3N5O3 — CID 118889428

About 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 118889428) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 118889428
• Molecular Formula: C32H38F3N5O3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.29
• IUPAC Name: 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCOc1ncc(-c2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
• InChI: InChI=1S/C32H38F3N5O3/c1-4-43-31-29(40-11-13-42-14-12-40)18-25(20-36-31)28-17-24(6-5-22(28)2)30(41)37-27-16-23(15-26(19-27)32(33,34)35)21-39-9-7-38(3)8-10-39/h5-6,15-20H,4,7-14,21H2,1-3H3,(H,37,41)
• InChIKey: VTYSHOAWWHIGFT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 118889428) is 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CCOc1ncc(-c2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.

What is the InChIKey of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VTYSHOAWWHIGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-4-43-31-29(40-11-13-42-14-12-40)18-25(20-36-31)28-17-24(6-5-22(28)2)30(41)37-27-16-23(15-26(19-27)32(33,34)35)21-39-9-7-38(3)8-10-39/h5-6,15-20H,4,7-14,21H2,1-3H3,(H,37,41).

What are the key properties of 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 597.68 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118889428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).