N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide

C31H24Cl2F5N3O3 — CID 3340594

About N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide (PubChem CID 3340594) has the molecular formula C31H24Cl2F5N3O3 and a molecular weight of 652.45 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
• PubChem CID: 3340594
• Molecular Formula: C31H24Cl2F5N3O3
• Molecular Weight: 652.45 g/mol
• Exact Mass: 651.11
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C31H24Cl2F5N3O3/c1-43-24-14-18(4-9-23(24)44-16-17-2-5-19(32)6-3-17)31(42)39-20-7-8-22(21(33)15-20)40-10-12-41(13-11-40)30-28(37)26(35)25(34)27(36)29(30)38/h2-9,14-15H,10-13,16H2,1H3,(H,39,42)
• InChIKey: KEQKQMFARKLQDW-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.45
LogP ≤ 5	7.86
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'}, {'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]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide (CID 3340594) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide is COc1cc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is KEQKQMFARKLQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F5N3O3/c1-43-24-14-18(4-9-23(24)44-16-17-2-5-19(32)6-3-17)31(42)39-20-7-8-22(21(33)15-20)40-10-12-41(13-11-40)30-28(37)26(35)25(34)27(36)29(30)38/h2-9,14-15H,10-13,16H2,1H3,(H,39,42).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide has a molecular weight of 652.45 g/mol, XLogP of 7.86, 8 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-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide is sourced from PubChem (CID 3340594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).