7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

C25H34F3NO5 — CID 123773671

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (PubChem CID 123773671) has the molecular formula C25H34F3NO5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
• PubChem CID: 123773671
• Molecular Formula: C25H34F3NO5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.24
• IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
• SMILES: CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C25H34F3NO5/c1-2-29-24(33)11-6-4-3-5-10-20-21(23(32)15-22(20)31)13-12-18(30)16-34-19-9-7-8-17(14-19)25(26,27)28/h3,5,7-9,12-14,18,20-23,30-32H,2,4,6,10-11,15-16H2,1H3,(H,29,33)/t18-,20-,21-,22+,23-/m1/s1
• InChIKey: GAAVJEMZITUZOC-FUBOCBINSA-N
• XLogP: 3.61
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (CID 123773671) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The InChIKey is GAAVJEMZITUZOC-FUBOCBINSA-N. The full InChI is InChI=1S/C25H34F3NO5/c1-2-29-24(33)11-6-4-3-5-10-20-21(23(32)15-22(20)31)13-12-18(30)16-34-19-9-7-8-17(14-19)25(26,27)28/h3,5,7-9,12-14,18,20-23,30-32H,2,4,6,10-11,15-16H2,1H3,(H,29,33)/t18-,20-,21-,22+,23-/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 485.54 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 123773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).