N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide

C27H25ClF5N3O2 — CID 3340593

About N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide (PubChem CID 3340593) has the molecular formula C27H25ClF5N3O2 and a molecular weight of 553.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
• PubChem CID: 3340593
• Molecular Formula: C27H25ClF5N3O2
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1cccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C27H25ClF5N3O2/c1-15(2)14-38-18-5-3-4-16(12-18)27(37)34-17-6-7-20(19(28)13-17)35-8-10-36(11-9-35)26-24(32)22(30)21(29)23(31)25(26)33/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,34,37)
• InChIKey: ZNCMXIPAFDNZDD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	6.65
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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide (CID 3340593) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)c1.

What is the InChIKey of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide?

The InChIKey is ZNCMXIPAFDNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N3O2/c1-15(2)14-38-18-5-3-4-16(12-18)27(37)34-17-6-7-20(19(28)13-17)35-8-10-36(11-9-35)26-24(32)22(30)21(29)23(31)25(26)33/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,34,37).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 553.96 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3340593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).