1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one

C30H30ClF3N4O2 — CID 118944760

About 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one

1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one (PubChem CID 118944760) has the molecular formula C30H30ClF3N4O2 and a molecular weight of 571.04 g/mol. Its IUPAC name is 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one
• PubChem CID: 118944760
• Molecular Formula: C30H30ClF3N4O2
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.20
• IUPAC Name: 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C30H30ClF3N4O2/c1-2-26-29(38-20-23(31)8-14-28(38)35-26)27(39)13-7-21-3-9-24(10-4-21)37-17-15-36(16-18-37)19-22-5-11-25(12-6-22)40-30(32,33)34/h3-6,8-12,14,20H,2,7,13,15-19H2,1H3
• InChIKey: WRBSBVYQNCYVAM-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one?

The IUPAC name of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one (CID 118944760) is 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one?

The canonical SMILES for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one is CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one?

The InChIKey is WRBSBVYQNCYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O2/c1-2-26-29(38-20-23(31)8-14-28(38)35-26)27(39)13-7-21-3-9-24(10-4-21)37-17-15-36(16-18-37)19-22-5-11-25(12-6-22)40-30(32,33)34/h3-6,8-12,14,20H,2,7,13,15-19H2,1H3.

What are the key properties of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one?

1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 571.04 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 118944760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).