ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde

C35H38F3N5O2S — CID 144619922

About ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde

ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde (PubChem CID 144619922) has the molecular formula C35H38F3N5O2S and a molecular weight of 649.78 g/mol. Its IUPAC name is ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde.

Molecular Properties

• Compound Name: ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde
• PubChem CID: 144619922
• Molecular Formula: C35H38F3N5O2S
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.27
• IUPAC Name: ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde
• SMILES: C=CCCCn1cc(-c2ccc(NC)cn2)nc1C(C)(O)c1cccc(C(F)(F)F)c1.CCc1ccccc1.O=Cc1cscn1
• InChI: InChI=1S/C23H25F3N4O.C8H10.C4H3NOS/c1-4-5-6-12-30-15-20(19-11-10-18(27-3)14-28-19)29-21(30)22(2,31)16-8-7-9-17(13-16)23(24,25)26;1-2-8-6-4-3-5-7-8;6-1-4-2-7-3-5-4/h4,7-11,13-15,27,31H,1,5-6,12H2,2-3H3;3-7H,2H2,1H3;1-3H
• InChIKey: GTRJIACUDOSLTQ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde?

The IUPAC name of ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde (CID 144619922) is ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde.

What is the SMILES notation for ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde?

The canonical SMILES for ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde is C=CCCCn1cc(-c2ccc(NC)cn2)nc1C(C)(O)c1cccc(C(F)(F)F)c1.CCc1ccccc1.O=Cc1cscn1.

What is the InChIKey of ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde?

The InChIKey is GTRJIACUDOSLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O.C8H10.C4H3NOS/c1-4-5-6-12-30-15-20(19-11-10-18(27-3)14-28-19)29-21(30)22(2,31)16-8-7-9-17(13-16)23(24,25)26;1-2-8-6-4-3-5-7-8;6-1-4-2-7-3-5-4/h4,7-11,13-15,27,31H,1,5-6,12H2,2-3H3;3-7H,2H2,1H3;1-3H.

What are the key properties of ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde?

ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde has a molecular weight of 649.78 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethylbenzene;1-[4-[5-(methylamino)-2-pyridinyl]-1-pent-4-enylimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]ethanol;1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 144619922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).