N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H22ClF4N3O — CID 162545608

About N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 162545608) has the molecular formula C24H22ClF4N3O and a molecular weight of 479.91 g/mol. Its IUPAC name is N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 162545608
• Molecular Formula: C24H22ClF4N3O
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC1C=C(NC(C)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2)N=C(Cl)C=CC1
• InChI: InChI=1S/C24H22ClF4N3O/c1-14-5-3-8-21(25)32-22(9-14)30-15(2)16-6-4-7-20(12-16)31-23(33)17-10-18(24(27,28)29)13-19(26)11-17/h3-4,6-15,30H,5H2,1-2H3,(H,31,33)
• InChIKey: UUEMOFOZAWGPCR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 162545608) is N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide is CC1C=C(NC(C)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2)N=C(Cl)C=CC1.

What is the InChIKey of N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is UUEMOFOZAWGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N3O/c1-14-5-3-8-21(25)32-22(9-14)30-15(2)16-6-4-7-20(12-16)31-23(33)17-10-18(24(27,28)29)13-19(26)11-17/h3-4,6-15,30H,5H2,1-2H3,(H,31,33).

What are the key properties of N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 479.91 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).