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

C20H17F8N7 — CID 154292445

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

4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine (PubChem CID 154292445) has the molecular formula C20H17F8N7 and a molecular weight of 507.39 g/mol. Its IUPAC name is 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine
• PubChem CID: 154292445
• Molecular Formula: C20H17F8N7
• Molecular Weight: 507.39 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine
• SMILES: NC1(C2CCC(F)(F)C2)N=C(Nc2cncc(C(F)(F)F)c2)NC(c2cccc(C(F)(F)F)n2)=N1
• InChI: InChI=1S/C20H17F8N7/c21-17(22)5-4-10(7-17)20(29)34-15(13-2-1-3-14(32-13)19(26,27)28)33-16(35-20)31-12-6-11(8-30-9-12)18(23,24)25/h1-3,6,8-10H,4-5,7,29H2,(H2,31,33,34,35)
• InChIKey: QONWFDXTCYVYIP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine (CID 154292445) is 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine is NC1(C2CCC(F)(F)C2)N=C(Nc2cncc(C(F)(F)F)c2)NC(c2cccc(C(F)(F)F)n2)=N1.

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

The InChIKey is QONWFDXTCYVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F8N7/c21-17(22)5-4-10(7-17)20(29)34-15(13-2-1-3-14(32-13)19(26,27)28)33-16(35-20)31-12-6-11(8-30-9-12)18(23,24)25/h1-3,6,8-10H,4-5,7,29H2,(H2,31,33,34,35).

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

4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine has a molecular weight of 507.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorocyclopentyl)-2-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 154292445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).