[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone

C29H33F3IN5O3 — CID 170421844

About [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone

[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 170421844) has the molecular formula C29H33F3IN5O3 and a molecular weight of 683.51 g/mol. Its IUPAC name is [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 170421844
• Molecular Formula: C29H33F3IN5O3
• Molecular Weight: 683.51 g/mol
• Exact Mass: 683.16
• IUPAC Name: [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)cc3CNI)[C@H](CC)C2)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H33F3IN5O3/c1-4-21-18-37(28(39)23-10-12-25(40-5-2)36-26(23)29(30,31)32)14-15-38(21)24-11-9-19(16-20(24)17-35-33)22-8-7-13-34-27(22)41-6-3/h7-13,16,21,35H,4-6,14-15,17-18H2,1-3H3/t21-/m1/s1
• InChIKey: WTTOBBGLLBIHMW-OAQYLSRUSA-N
• XLogP: 6.14
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.51
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone (CID 170421844) is [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)cc3CNI)[C@H](CC)C2)c(C(F)(F)F)n1.

What is the InChIKey of [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is WTTOBBGLLBIHMW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33F3IN5O3/c1-4-21-18-37(28(39)23-10-12-25(40-5-2)36-26(23)29(30,31)32)14-15-38(21)24-11-9-19(16-20(24)17-35-33)22-8-7-13-34-27(22)41-6-3/h7-13,16,21,35H,4-6,14-15,17-18H2,1-3H3/t21-/m1/s1.

What are the key properties of [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?

[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 683.51 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 170421844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).