3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one

C29H30F7NO3 — CID 91219366

About 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one

3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one (PubChem CID 91219366) has the molecular formula C29H30F7NO3 and a molecular weight of 573.55 g/mol. Its IUPAC name is 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one
• PubChem CID: 91219366
• Molecular Formula: C29H30F7NO3
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one
• SMILES: C[C@@H](O[C@@H]1CC[C@H](CO)[C@H](C/N=C2/CCC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F7NO3/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)40-26-9-4-18(15-38)25(14-37-23-7-8-24(39)13-23)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-12,16,18,25-27,38H,4,7-9,13-15H2,1H3/b37-23-/t16-,18-,25+,26-,27+/m1/s1
• InChIKey: RMOXKASEPGDHHJ-BHUWFMIDSA-N
• XLogP: 7.31
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one?

The IUPAC name of 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one (CID 91219366) is 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one.

What is the SMILES notation for 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one?

The canonical SMILES for 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one is C[C@@H](O[C@@H]1CC[C@H](CO)[C@H](C/N=C2/CCC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one?

The InChIKey is RMOXKASEPGDHHJ-BHUWFMIDSA-N. The full InChI is InChI=1S/C29H30F7NO3/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)40-26-9-4-18(15-38)25(14-37-23-7-8-24(39)13-23)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-12,16,18,25-27,38H,4,7-9,13-15H2,1H3/b37-23-/t16-,18-,25+,26-,27+/m1/s1.

What are the key properties of 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one?

3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one has a molecular weight of 573.55 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one is sourced from PubChem (CID 91219366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).