N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C39H44Cl2F6N6O6 — CID 158441714

About N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 158441714) has the molecular formula C39H44Cl2F6N6O6 and a molecular weight of 877.71 g/mol. Its IUPAC name is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158441714
• Molecular Formula: C39H44Cl2F6N6O6
• Molecular Weight: 877.71 g/mol
• Exact Mass: 876.26
• IUPAC Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(c1c[nH]c2ccccc12)C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.FC(F)F.O=C(O)C(F)(F)F.O=CO
• InChI: InChI=1S/C35H40Cl2N6O2.C2HF3O2.CHF3.CH2O2/c1-23(30-20-38-31-10-5-4-9-29(30)31)33(39-35(45)42-15-13-41(14-16-42)28-8-6-7-26(36)19-28)34(44)43-22-24(21-40(2)3)17-25-18-27(37)11-12-32(25)43;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-12,18-20,23-24,33,38H,13-17,21-22H2,1-3H3,(H,39,45);(H,6,7);1H;1H,(H,2,3)/t23?,24-,33?;;;/m1.../s1
• InChIKey: HVQJGSDDIZDXLG-LVDJRJKMSA-N
• XLogP: 7.76
• TPSA: 149.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.71
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 158441714) is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is CC(c1c[nH]c2ccccc12)C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.FC(F)F.O=C(O)C(F)(F)F.O=CO.

What is the InChIKey of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HVQJGSDDIZDXLG-LVDJRJKMSA-N. The full InChI is InChI=1S/C35H40Cl2N6O2.C2HF3O2.CHF3.CH2O2/c1-23(30-20-38-31-10-5-4-9-29(30)31)33(39-35(45)42-15-13-41(14-16-42)28-8-6-7-26(36)19-28)34(44)43-22-24(21-40(2)3)17-25-18-27(37)11-12-32(25)43;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-12,18-20,23-24,33,38H,13-17,21-22H2,1-3H3,(H,39,45);(H,6,7);1H;1H,(H,2,3)/t23?,24-,33?;;;/m1.../s1.

What are the key properties of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 877.71 g/mol, XLogP of 7.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158441714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).