N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C37H43F10N7O3 — CID 58989559

About N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 58989559) has the molecular formula C37H43F10N7O3 and a molecular weight of 823.78 g/mol. Its IUPAC name is N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 58989559
• Molecular Formula: C37H43F10N7O3
• Molecular Weight: 823.78 g/mol
• Exact Mass: 823.33
• IUPAC Name: N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: CN1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H43F10N7O3/c1-50-16-18-51(19-17-50)25-8-12-52(13-9-25)31(55)30(21-23-6-7-27(34(38,39)36(42,43)44)28(20-23)35(40,41)37(45,46)47)49-32(56)53-14-10-26(11-15-53)54-22-24-4-2-3-5-29(24)48-33(54)57/h2-7,20,25-26,30H,8-19,21-22H2,1H3,(H,48,57)(H,49,56)/t30-/m1/s1
• InChIKey: HKFJIGDTWUPGTK-SSEXGKCCSA-N
• XLogP: 6.37
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.78
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 58989559) is N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is HKFJIGDTWUPGTK-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H43F10N7O3/c1-50-16-18-51(19-17-50)25-8-12-52(13-9-25)31(55)30(21-23-6-7-27(34(38,39)36(42,43)44)28(20-23)35(40,41)37(45,46)47)49-32(56)53-14-10-26(11-15-53)54-22-24-4-2-3-5-29(24)48-33(54)57/h2-7,20,25-26,30H,8-19,21-22H2,1H3,(H,48,57)(H,49,56)/t30-/m1/s1.

What are the key properties of N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 823.78 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 58989559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).