5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C27H18Cl2F5N3O2 — CID 17319475

About 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17319475) has the molecular formula C27H18Cl2F5N3O2 and a molecular weight of 582.36 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
• PubChem CID: 17319475
• Molecular Formula: C27H18Cl2F5N3O2
• Molecular Weight: 582.36 g/mol
• Exact Mass: 581.07
• IUPAC Name: 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C27H18Cl2F5N3O2/c28-17-3-1-2-16(20(17)29)18-8-9-19(39-18)27(38)35-14-4-6-15(7-5-14)36-10-12-37(13-11-36)26-24(33)22(31)21(30)23(32)25(26)34/h1-9H,10-13H2,(H,35,38)
• InChIKey: RXIFTTKDFZUKLX-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.36
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17319475) is 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The InChIKey is RXIFTTKDFZUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F5N3O2/c28-17-3-1-2-16(20(17)29)18-8-9-19(39-18)27(38)35-14-4-6-15(7-5-14)36-10-12-37(13-11-36)26-24(33)22(31)21(30)23(32)25(26)34/h1-9H,10-13H2,(H,35,38).

What are the key properties of 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 582.36 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17319475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).