N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide

C27H32ClFN4O4 — CID 58683753

About N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide

N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide (PubChem CID 58683753) has the molecular formula C27H32ClFN4O4 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
• PubChem CID: 58683753
• Molecular Formula: C27H32ClFN4O4
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(=O)N2CCOCC2)cc1Cl
• InChI: InChI=1S/C27H32ClFN4O4/c1-19-17-31(18-20-3-6-22(29)7-4-20)9-10-33(19)26(34)8-5-21-15-25(36-2)23(28)16-24(21)30-27(35)32-11-13-37-14-12-32/h3-8,15-16,19H,9-14,17-18H2,1-2H3,(H,30,35)/b8-5+/t19-/m1/s1
• InChIKey: MXFQQMJDQHFGCV-MTCRFPMVSA-N
• XLogP: 4.10
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide?

The IUPAC name of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide (CID 58683753) is N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide?

The canonical SMILES for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(=O)N2CCOCC2)cc1Cl.

What is the InChIKey of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide?

The InChIKey is MXFQQMJDQHFGCV-MTCRFPMVSA-N. The full InChI is InChI=1S/C27H32ClFN4O4/c1-19-17-31(18-20-3-6-22(29)7-4-20)9-10-33(19)26(34)8-5-21-15-25(36-2)23(28)16-24(21)30-27(35)32-11-13-37-14-12-32/h3-8,15-16,19H,9-14,17-18H2,1-2H3,(H,30,35)/b8-5+/t19-/m1/s1.

What are the key properties of N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide?

N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide is sourced from PubChem (CID 58683753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).