N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one

C44H49F6IN6O3 — CID 167643044

About N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one

N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one (PubChem CID 167643044) has the molecular formula C44H49F6IN6O3 and a molecular weight of 951.81 g/mol. Its IUPAC name is N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one
• PubChem CID: 167643044
• Molecular Formula: C44H49F6IN6O3
• Molecular Weight: 951.81 g/mol
• Exact Mass: 951.29
• IUPAC Name: N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one
• SMILES: NCc1ccc(N)c(F)c1F.Nc1ccc(CNC(=O)N2CCC3(CC2)CC(=O)c2cc(F)ccc2C3)c(F)c1F.O=C1CC2(CCNCC2)Cc2ccc(F)cc21.[2H]CI
• InChI: InChI=1S/C22H22F3N3O2.C14H16FNO.C7H8F2N2.CH3I/c23-15-3-1-13-10-22(11-18(29)16(13)9-15)5-7-28(8-6-22)21(30)27-12-14-2-4-17(26)20(25)19(14)24;15-11-2-1-10-8-14(3-5-16-6-4-14)9-13(17)12(10)7-11;8-6-4(3-10)1-2-5(11)7(6)9;1-2/h1-4,9H,5-8,10-12,26H2,(H,27,30);1-2,7,16H,3-6,8-9H2;1-2H,3,10-11H2;1H3/i;;;1D
• InChIKey: PLEFZMWAFLHTTA-PBJKEDEQSA-N
• XLogP: 8.19
• TPSA: 156.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.81
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one?

The IUPAC name of N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one (CID 167643044) is N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one.

What is the SMILES notation for N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one?

The canonical SMILES for N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one is NCc1ccc(N)c(F)c1F.Nc1ccc(CNC(=O)N2CCC3(CC2)CC(=O)c2cc(F)ccc2C3)c(F)c1F.O=C1CC2(CCNCC2)Cc2ccc(F)cc21.[2H]CI.

What is the InChIKey of N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one?

The InChIKey is PLEFZMWAFLHTTA-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C14H16FNO.C7H8F2N2.CH3I/c23-15-3-1-13-10-22(11-18(29)16(13)9-15)5-7-28(8-6-22)21(30)27-12-14-2-4-17(26)20(25)19(14)24;15-11-2-1-10-8-14(3-5-16-6-4-14)9-13(17)12(10)7-11;8-6-4(3-10)1-2-5(11)7(6)9;1-2/h1-4,9H,5-8,10-12,26H2,(H,27,30);1-2,7,16H,3-6,8-9H2;1-2H,3,10-11H2;1H3/i;;;1D.

What are the key properties of N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one?

N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one has a molecular weight of 951.81 g/mol, XLogP of 8.19, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-amino-2,3-difluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide;4-(aminomethyl)-2,3-difluoroaniline;deuterio(iodo)methane;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one is sourced from PubChem (CID 167643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).