methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

C25H23F6N5O7 — CID 74763879

About methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 74763879) has the molecular formula C25H23F6N5O7 and a molecular weight of 619.48 g/mol. Its IUPAC name is methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 74763879
• Molecular Formula: C25H23F6N5O7
• Molecular Weight: 619.48 g/mol
• Exact Mass: 619.15
• IUPAC Name: methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(NC(=O)OC)c2c1
• InChI: InChI=1S/C21H21N5O3.2C2HF3O2/c1-29-21(28)26-18-10-15(8-13-4-5-14(19(23)24)9-17(13)18)20(27)25-16-6-2-12(11-22)3-7-16;2*3-2(4,5)1(6)7/h2-10H,11,22H2,1H3,(H3,23,24)(H,25,27)(H,26,28);2*(H,6,7)
• InChIKey: PLKAISHCUNAUPJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 217.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 74763879) is methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(NC(=O)OC)c2c1.

What is the InChIKey of methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PLKAISHCUNAUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.2C2HF3O2/c1-29-21(28)26-18-10-15(8-13-4-5-14(19(23)24)9-17(13)18)20(27)25-16-6-2-12(11-22)3-7-16;2*3-2(4,5)1(6)7/h2-10H,11,22H2,1H3,(H3,23,24)(H,25,27)(H,26,28);2*(H,6,7).

What are the key properties of methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 74763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).