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

C30H31ClF3N7O2 — CID 58396596

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

N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (PubChem CID 58396596) has the molecular formula C30H31ClF3N7O2 and a molecular weight of 614.07 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
• PubChem CID: 58396596
• Molecular Formula: C30H31ClF3N7O2
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.22
• IUPAC Name: N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
• InChI: InChI=1S/C30H31ClF3N7O2/c1-5-26-36-18-37-27(39-26)21-8-6-13-35-29(21)43-20-10-11-23(31)24(17-20)38-28(42)22-16-19(30(32,33)34)9-12-25(22)41(4)15-7-14-40(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,38,42)
• InChIKey: YAEXVVQZVOHUHM-UHFFFAOYSA-N
• XLogP: 6.60
• 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	614.07
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (CID 58396596) is N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is CCc1ncnc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1.

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

The InChIKey is YAEXVVQZVOHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N7O2/c1-5-26-36-18-37-27(39-26)21-8-6-13-35-29(21)43-20-10-11-23(31)24(17-20)38-28(42)22-16-19(30(32,33)34)9-12-25(22)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-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?

N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 614.07 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).