N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C23H18ClF4N3O4 — CID 17118200

About N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17118200) has the molecular formula C23H18ClF4N3O4 and a molecular weight of 511.86 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• PubChem CID: 17118200
• Molecular Formula: C23H18ClF4N3O4
• Molecular Weight: 511.86 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• SMILES: COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(F)c1F
• InChI: InChI=1S/C23H18ClF4N3O4/c1-34-21-19(27)17(25)16(18(26)20(21)28)22(32)29-12-4-5-14(13(24)11-12)30-6-8-31(9-7-30)23(33)15-3-2-10-35-15/h2-5,10-11H,6-9H2,1H3,(H,29,32)
• InChIKey: IPLZEVPQSFPGSJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17118200) is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

What is the SMILES notation for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The canonical SMILES for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The InChIKey is IPLZEVPQSFPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O4/c1-34-21-19(27)17(25)16(18(26)20(21)28)22(32)29-12-4-5-14(13(24)11-12)30-6-8-31(9-7-30)23(33)15-3-2-10-35-15/h2-5,10-11H,6-9H2,1H3,(H,29,32).

What are the key properties of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 511.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17118200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).