N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide

C37H44BrF3N8O3 — CID 72633193

About N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide

N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide (PubChem CID 72633193) has the molecular formula C37H44BrF3N8O3 and a molecular weight of 785.71 g/mol. Its IUPAC name is N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 72633193
• Molecular Formula: C37H44BrF3N8O3
• Molecular Weight: 785.71 g/mol
• Exact Mass: 784.27
• IUPAC Name: N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide
• SMILES: CN1CCC(C2CCN(C(=O)C(Cc3cc(Br)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ncc54)CC3)CC2)CC1
• InChI: InChI=1S/C37H44BrF3N8O3/c1-46-12-6-23(7-13-46)24-8-14-47(15-9-24)34(50)30(20-22-18-27(37(39,40)41)32(42)28(38)19-22)44-35(51)48-16-10-25(11-17-48)49-31-21-43-29-5-3-2-4-26(29)33(31)45-36(49)52/h2-5,18-19,21,23-25,30H,6-17,20,42H2,1H3,(H,44,51)(H,45,52)
• InChIKey: MTPMAASDWIKMAE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 132.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide (CID 72633193) is N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide is CN1CCC(C2CCN(C(=O)C(Cc3cc(Br)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ncc54)CC3)CC2)CC1.

What is the InChIKey of N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide?

The InChIKey is MTPMAASDWIKMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BrF3N8O3/c1-46-12-6-23(7-13-46)24-8-14-47(15-9-24)34(50)30(20-22-18-27(37(39,40)41)32(42)28(38)19-22)44-35(51)48-16-10-25(11-17-48)49-31-21-43-29-5-3-2-4-26(29)33(31)45-36(49)52/h2-5,18-19,21,23-25,30H,6-17,20,42H2,1H3,(H,44,51)(H,45,52).

What are the key properties of N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide?

N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide has a molecular weight of 785.71 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 72633193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).