2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde

C27H27F6N3O4 — CID 89216975

About 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde

2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde (PubChem CID 89216975) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde
• PubChem CID: 89216975
• Molecular Formula: C27H27F6N3O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC=O)(N2CC(=O)NC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F6N3O4/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)40-16-25(19-5-3-2-4-6-19)8-7-24(9-10-37,15-34-25)36-14-22(38)35-23(36)39/h2-6,10-13,17,34H,7-9,14-16H2,1H3,(H,35,38,39)/t17-,24-,25-/m1/s1
• InChIKey: XFCFOEQIDBMFRB-LJXNEXSDSA-N
• XLogP: 4.96
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde?

The IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde (CID 89216975) is 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC=O)(N2CC(=O)NC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde?

The InChIKey is XFCFOEQIDBMFRB-LJXNEXSDSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)40-16-25(19-5-3-2-4-6-19)8-7-24(9-10-37,15-34-25)36-14-22(38)35-23(36)39/h2-6,10-13,17,34H,7-9,14-16H2,1H3,(H,35,38,39)/t17-,24-,25-/m1/s1.

What are the key properties of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde?

2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde has a molecular weight of 571.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2,4-dioxoimidazolidin-1-yl)-6-phenylpiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 89216975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).