(1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H24F3N5O — CID 169176007

About (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 169176007) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 169176007
• Molecular Formula: C19H24F3N5O
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.19
• IUPAC Name: (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)N2[C@@H]3CC(C)C[C@H]2C3)cc1/C(N)=N/C(=C\N)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O/c1-10-5-13-8-14(6-10)27(13)18(28)25-12-4-3-11(2)15(7-12)17(24)26-16(9-23)19(20,21)22/h3-4,7,9-10,13-14H,5-6,8,23H2,1-2H3,(H2,24,26)(H,25,28)/b16-9-/t10?,13-,14+
• InChIKey: ABVIFRSRYUAUCU-YGVGCEEPSA-N
• XLogP: 3.47
• TPSA: 96.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 169176007) is (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2[C@@H]3CC(C)C[C@H]2C3)cc1/C(N)=N/C(=C\N)C(F)(F)F.

What is the InChIKey of (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is ABVIFRSRYUAUCU-YGVGCEEPSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-10-5-13-8-14(6-10)27(13)18(28)25-12-4-3-11(2)15(7-12)17(24)26-16(9-23)19(20,21)22/h3-4,7,9-10,13-14H,5-6,8,23H2,1-2H3,(H2,24,26)(H,25,28)/b16-9-/t10?,13-,14+.

What are the key properties of (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 169176007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).