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

C28H21ClF5N3O2 — CID 3340464

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 3340464) has the molecular formula C28H21ClF5N3O2 and a molecular weight of 561.94 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 3340464
• Molecular Formula: C28H21ClF5N3O2
• Molecular Weight: 561.94 g/mol
• Exact Mass: 561.12
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1
• InChI: InChI=1S/C28H21ClF5N3O2/c1-39-21-13-16-5-3-2-4-15(16)12-18(21)28(38)35-17-6-7-20(19(29)14-17)36-8-10-37(11-9-36)27-25(33)23(31)22(30)24(32)26(27)34/h2-7,12-14H,8-11H2,1H3,(H,35,38)
• InChIKey: IOYTVOGZNGDDBD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 44.81 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	561.94
LogP ≤ 5	6.78
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-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (CID 3340464) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1.

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

The InChIKey is IOYTVOGZNGDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF5N3O2/c1-39-21-13-16-5-3-2-4-15(16)12-18(21)28(38)35-17-6-7-20(19(29)14-17)36-8-10-37(11-9-36)27-25(33)23(31)22(30)24(32)26(27)34/h2-7,12-14H,8-11H2,1H3,(H,35,38).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 561.94 g/mol, XLogP of 6.78, 5 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-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 3340464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).