methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate

C46H54F2N10O7 — CID 167708858

About methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate

methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 167708858) has the molecular formula C46H54F2N10O7 and a molecular weight of 897.00 g/mol. Its IUPAC name is methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
• PubChem CID: 167708858
• Molecular Formula: C46H54F2N10O7
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.41
• IUPAC Name: methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
• SMILES: COC(=O)N1CCN(Cc2cccc(N)c2F)CC1.COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.Cc1ccc(NC(=O)Oc2ccccc2)cn1
• InChI: InChI=1S/C20H24FN5O3.C13H18FN3O2.C13H12N2O2/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2;1-19-13(18)17-7-5-16(6-8-17)9-10-3-2-4-11(15)12(10)14;1-10-7-8-11(9-14-10)15-13(16)17-12-5-3-2-4-6-12/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27);2-4H,5-9,15H2,1H3;2-9H,1H3,(H,15,16)
• InChIKey: ZNCZSAJPKUKWAT-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 196.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate?

The IUPAC name of methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate (CID 167708858) is methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate.

What is the SMILES notation for methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate?

The canonical SMILES for methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate is COC(=O)N1CCN(Cc2cccc(N)c2F)CC1.COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.Cc1ccc(NC(=O)Oc2ccccc2)cn1.

What is the InChIKey of methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate?

The InChIKey is ZNCZSAJPKUKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3.C13H18FN3O2.C13H12N2O2/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2;1-19-13(18)17-7-5-16(6-8-17)9-10-3-2-4-11(15)12(10)14;1-10-7-8-11(9-14-10)15-13(16)17-12-5-3-2-4-6-12/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27);2-4H,5-9,15H2,1H3;2-9H,1H3,(H,15,16).

What are the key properties of methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate?

methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 897.00 g/mol, XLogP of 7.35, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 167708858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).