4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine

C19H21F7N6 — CID 158950077

About 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine

4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine (PubChem CID 158950077) has the molecular formula C19H21F7N6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine.

Molecular Properties

• Compound Name: 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine
• PubChem CID: 158950077
• Molecular Formula: C19H21F7N6
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.17
• IUPAC Name: 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine
• SMILES: NC1([C@H]2CCC(F)(F)C2)N=C(c2cccc(C(F)(F)F)n2)N/C(=N\[C@H]2CCC(F)(F)C2)N1
• InChI: InChI=1S/C19H21F7N6/c20-16(21)6-4-10(8-16)19(27)31-14(12-2-1-3-13(29-12)18(24,25)26)30-15(32-19)28-11-5-7-17(22,23)9-11/h1-3,10-11H,4-9,27H2,(H2,28,30,31,32)/t10-,11-,19?/m0/s1
• InChIKey: JLHSOOCGVZEHRO-JDSCLEBSSA-N
• XLogP: 3.63
• TPSA: 87.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?

The IUPAC name of 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine (CID 158950077) is 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine.

What is the SMILES notation for 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?

The canonical SMILES for 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine is NC1([C@H]2CCC(F)(F)C2)N=C(c2cccc(C(F)(F)F)n2)N/C(=N\[C@H]2CCC(F)(F)C2)N1.

What is the InChIKey of 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?

The InChIKey is JLHSOOCGVZEHRO-JDSCLEBSSA-N. The full InChI is InChI=1S/C19H21F7N6/c20-16(21)6-4-10(8-16)19(27)31-14(12-2-1-3-13(29-12)18(24,25)26)30-15(32-19)28-11-5-7-17(22,23)9-11/h1-3,10-11H,4-9,27H2,(H2,28,30,31,32)/t10-,11-,19?/m0/s1.

What are the key properties of 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine?

4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine has a molecular weight of 466.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-3,3-difluorocyclopentyl]-2-[(1S)-3,3-difluorocyclopentyl]imino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,3,5-triazin-4-amine is sourced from PubChem (CID 158950077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).