6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

C20H22F6N4O5 — CID 118222312

About 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid

6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (PubChem CID 118222312) has the molecular formula C20H22F6N4O5 and a molecular weight of 512.41 g/mol. Its IUPAC name is 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
• PubChem CID: 118222312
• Molecular Formula: C20H22F6N4O5
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.15
• IUPAC Name: 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid
• SMILES: Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCCN=C(N)N)C(=O)O)=C2
• InChI: InChI=1S/C20H22F6N4O5/c1-9-6-11(35-20(24,25)26)7-10-8-12(15(19(21,22)23)34-14(9)10)16(31)30-13(17(32)33)4-2-3-5-29-18(27)28/h6-8,13,15H,2-5H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)/t13?,15-/m0/s1
• InChIKey: PHDSCXFGODIYBM-WUJWULDRSA-N
• XLogP: 2.61
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid (CID 118222312) is 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)NC(CCCCN=C(N)N)C(=O)O)=C2.

What is the InChIKey of 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

The InChIKey is PHDSCXFGODIYBM-WUJWULDRSA-N. The full InChI is InChI=1S/C20H22F6N4O5/c1-9-6-11(35-20(24,25)26)7-10-8-12(15(19(21,22)23)34-14(9)10)16(31)30-13(17(32)33)4-2-3-5-29-18(27)28/h6-8,13,15H,2-5H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)/t13?,15-/m0/s1.

What are the key properties of 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid?

6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid has a molecular weight of 512.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diaminomethylideneamino)-2-[[(2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118222312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).