1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol

C36H38F6N2O3S — CID 172943138

About 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol

1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol (PubChem CID 172943138) has the molecular formula C36H38F6N2O3S and a molecular weight of 692.77 g/mol. Its IUPAC name is 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol
• PubChem CID: 172943138
• Molecular Formula: C36H38F6N2O3S
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.25
• IUPAC Name: 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol
• SMILES: C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1csc2c1CCC=C2
• InChI: InChI=1S/C36H38F6N2O3S/c1-2-18-47-43-32(23-46-22-25-19-27(35(37,38)39)21-28(20-25)36(40,41)42)29(31-24-48-33-11-7-6-10-30(31)33)12-15-44-16-13-34(45,14-17-44)26-8-4-3-5-9-26/h2-5,7-9,11,19-21,24,29,45H,1,6,10,12-18,22-23H2/b43-32+
• InChIKey: YMIAIVMXZUQYMS-WUGRJRDASA-N
• XLogP: 8.98
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol?

The IUPAC name of 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol (CID 172943138) is 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol.

What is the SMILES notation for 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol?

The canonical SMILES for 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol is C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1csc2c1CCC=C2.

What is the InChIKey of 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol?

The InChIKey is YMIAIVMXZUQYMS-WUGRJRDASA-N. The full InChI is InChI=1S/C36H38F6N2O3S/c1-2-18-47-43-32(23-46-22-25-19-27(35(37,38)39)21-28(20-25)36(40,41)42)29(31-24-48-33-11-7-6-10-30(31)33)12-15-44-16-13-34(45,14-17-44)26-8-4-3-5-9-26/h2-5,7-9,11,19-21,24,29,45H,1,6,10,12-18,22-23H2/b43-32+.

What are the key properties of 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol?

1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol has a molecular weight of 692.77 g/mol, XLogP of 8.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 172943138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).