4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine

C21H19F8N7 — CID 154288348

About 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine

4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine (PubChem CID 154288348) has the molecular formula C21H19F8N7 and a molecular weight of 521.42 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine
• PubChem CID: 154288348
• Molecular Formula: C21H19F8N7
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.16
• IUPAC Name: 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine
• SMILES: NC1(C2CCC(F)(F)CC2)N=C(Nc2ccnc(C(F)(F)F)c2)NC(c2cccc(C(F)(F)F)n2)=N1
• InChI: InChI=1S/C21H19F8N7/c22-18(23)7-4-11(5-8-18)21(30)35-16(13-2-1-3-14(33-13)19(24,25)26)34-17(36-21)32-12-6-9-31-15(10-12)20(27,28)29/h1-3,6,9-11H,4-5,7-8,30H2,(H2,31,32,34,35,36)
• InChIKey: CYHNNHWAWBBSKQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine (CID 154288348) is 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine is NC1(C2CCC(F)(F)CC2)N=C(Nc2ccnc(C(F)(F)F)c2)NC(c2cccc(C(F)(F)F)n2)=N1.

What is the InChIKey of 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine?

The InChIKey is CYHNNHWAWBBSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F8N7/c22-18(23)7-4-11(5-8-18)21(30)35-16(13-2-1-3-14(33-13)19(24,25)26)34-17(36-21)32-12-6-9-31-15(10-12)20(27,28)29/h1-3,6,9-11H,4-5,7-8,30H2,(H2,31,32,34,35,36).

What are the key properties of 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine?

4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine has a molecular weight of 521.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-difluorocyclohexyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 154288348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).