N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C32H28F3N7O4 — CID 25195369

About N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25195369) has the molecular formula C32H28F3N7O4 and a molecular weight of 631.62 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 25195369
• Molecular Formula: C32H28F3N7O4
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC
• InChI: InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)
• InChIKey: SNOVXGXKOHJZJH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 132.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25195369) is N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC.

What is the InChIKey of N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is SNOVXGXKOHJZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42).

What are the key properties of N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 631.62 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25195369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).