6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C22H19F4N7 — CID 166873840

About 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 166873840) has the molecular formula C22H19F4N7 and a molecular weight of 457.44 g/mol. Its IUPAC name is 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 166873840
• Molecular Formula: C22H19F4N7
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.16
• IUPAC Name: 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• SMILES: CN(C)c1nc(Nc2cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3cc2F)nc(C2CC2)n1
• InChI: InChI=1S/C22H19F4N7/c1-33(2)21-31-19(11-3-4-11)30-20(32-21)29-15-10-17-16(9-14(15)23)27-18(28-17)12-5-7-13(8-6-12)22(24,25)26/h5-11H,3-4H2,1-2H3,(H,27,28)(H,29,30,31,32)
• InChIKey: BZCIVGZNICZYIW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 166873840) is 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(Nc2cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3cc2F)nc(C2CC2)n1.

What is the InChIKey of 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?

The InChIKey is BZCIVGZNICZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7/c1-33(2)21-31-19(11-3-4-11)30-20(32-21)29-15-10-17-16(9-14(15)23)27-18(28-17)12-5-7-13(8-6-12)22(24,25)26/h5-11H,3-4H2,1-2H3,(H,27,28)(H,29,30,31,32).

What are the key properties of 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?

6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 457.44 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-N-[6-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166873840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).