N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide

C30H31F4N7O2 — CID 58397263

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide (PubChem CID 58397263) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide
• PubChem CID: 58397263
• Molecular Formula: C30H31F4N7O2
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2F)n1
• InChI: InChI=1S/C30H31F4N7O2/c1-5-26-36-18-37-27(39-26)21-8-6-13-35-29(21)43-25-16-19(9-11-22(25)31)28(42)38-23-17-20(30(32,33)34)10-12-24(23)41(4)15-7-14-40(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,38,42)
• InChIKey: VGFSOWRNQNFFHG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide?

The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide (CID 58397263) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide is CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2F)n1.

What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide?

The InChIKey is VGFSOWRNQNFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-5-26-36-18-37-27(39-26)21-8-6-13-35-29(21)43-25-16-19(9-11-22(25)31)28(42)38-23-17-20(30(32,33)34)10-12-24(23)41(4)15-7-14-40(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,38,42).

What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide?

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide has a molecular weight of 597.62 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide is sourced from PubChem (CID 58397263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).