methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

C31H31ClF3N5O6 — CID 71496735

About methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 71496735) has the molecular formula C31H31ClF3N5O6 and a molecular weight of 662.07 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 71496735
• Molecular Formula: C31H31ClF3N5O6
• Molecular Weight: 662.07 g/mol
• Exact Mass: 661.19
• IUPAC Name: methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30ClN5O4.C2HF3O2/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18;3-2(4,5)1(6)7/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36);(H,6,7)/b3-2+;/t19?,25-;/m0./s1
• InChIKey: IZOKSJJFETWOQZ-OGKIKKHISA-N
• XLogP: 6.67
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (CID 71496735) is methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is IZOKSJJFETWOQZ-OGKIKKHISA-N. The full InChI is InChI=1S/C29H30ClN5O4.C2HF3O2/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18;3-2(4,5)1(6)7/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36);(H,6,7)/b3-2+;/t19?,25-;/m0./s1.

What are the key properties of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 662.07 g/mol, XLogP of 6.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71496735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).