1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine

C26H26F5N3O — CID 89284953

About 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine

1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine (PubChem CID 89284953) has the molecular formula C26H26F5N3O and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine
• PubChem CID: 89284953
• Molecular Formula: C26H26F5N3O
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine
• SMILES: C=C(NC)C(NC(CCc1ccc(C(F)(F)F)nc1)c1cc(F)ccc1OC)c1ccc(F)cc1
• InChI: InChI=1S/C26H26F5N3O/c1-16(32-2)25(18-6-8-19(27)9-7-18)34-22(21-14-20(28)10-12-23(21)35-3)11-4-17-5-13-24(33-15-17)26(29,30)31/h5-10,12-15,22,25,32,34H,1,4,11H2,2-3H3
• InChIKey: VWRMNQUMHZLMDO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 46.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine?

The IUPAC name of 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine (CID 89284953) is 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine.

What is the SMILES notation for 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine?

The canonical SMILES for 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine is C=C(NC)C(NC(CCc1ccc(C(F)(F)F)nc1)c1cc(F)ccc1OC)c1ccc(F)cc1.

What is the InChIKey of 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine?

The InChIKey is VWRMNQUMHZLMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O/c1-16(32-2)25(18-6-8-19(27)9-7-18)34-22(21-14-20(28)10-12-23(21)35-3)11-4-17-5-13-24(33-15-17)26(29,30)31/h5-10,12-15,22,25,32,34H,1,4,11H2,2-3H3.

What are the key properties of 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine?

1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine has a molecular weight of 491.50 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(5-fluoro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1-(4-fluorophenyl)-2-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 89284953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).