trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C28H43F2NO3 — CID 162761364

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 162761364) has the molecular formula C28H43F2NO3 and a molecular weight of 479.65 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 162761364
• Molecular Formula: C28H43F2NO3
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.32
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CN4CCC(O)(C(F)F)CC4)CC[C@@H]23)C[C@H]1O
• InChI: InChI=1S/C28H43F2NO3/c1-18(17-31-13-11-28(34,12-14-31)26(29)30)22-8-9-23-21(5-4-10-27(22,23)3)7-6-20-15-24(32)19(2)25(33)16-20/h6-7,18,22-26,32-34H,2,4-5,8-17H2,1,3H3/b21-7+/t18-,22-,23+,24-,25-,27-/m1/s1
• InChIKey: QODQITVWYRFEEF-UWEBBUEISA-N
• XLogP: 4.86
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 162761364) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CN4CCC(O)(C(F)F)CC4)CC[C@@H]23)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is QODQITVWYRFEEF-UWEBBUEISA-N. The full InChI is InChI=1S/C28H43F2NO3/c1-18(17-31-13-11-28(34,12-14-31)26(29)30)22-8-9-23-21(5-4-10-27(22,23)3)7-6-20-15-24(32)19(2)25(33)16-20/h6-7,18,22-26,32-34H,2,4-5,8-17H2,1,3H3/b21-7+/t18-,22-,23+,24-,25-,27-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 479.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 162761364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).