4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C30H36F3N3O4 — CID 70802323

IUPAC4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc4ccccc24)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C30H36F3N3O4/c31-30(32,33)25-20-13-21(27(25)37)24-23(20)28(38)36(29(24)39)15-18-6-2-1-5-17(18)14-35-11-9-16(10-12-35)26-19-7-3-4-8-22(19)40-34-26/h3-4,7-8,16-18,20-21,23-25,27,37H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,25?,27?/m1/s1
InChIKeyBPQMAFLULFWPKP-DXPYFOBKSA-N
MW559.63 g/mol
LogP4.60
Rot. Bonds5

About 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70802323) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70802323
Molecular FormulaC30H36F3N3O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Name4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc4ccccc24)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C30H36F3N3O4/c31-30(32,33)25-20-13-21(27(25)37)24-23(20)28(38)36(29(24)39)15-18-6-2-1-5-17(18)14-35-11-9-16(10-12-35)26-19-7-3-4-8-22(19)40-34-26/h3-4,7-8,16-18,20-21,23-25,27,37H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,25?,27?/m1/s1
InChIKeyBPQMAFLULFWPKP-DXPYFOBKSA-N
XLogP4.60
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70802323) is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc4ccccc24)CC1)C(C(F)(F)F)C3O.
What is the InChIKey of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BPQMAFLULFWPKP-DXPYFOBKSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c31-30(32,33)25-20-13-21(27(25)37)24-23(20)28(38)36(29(24)39)15-18-6-2-1-5-17(18)14-35-11-9-16(10-12-35)26-19-7-3-4-8-22(19)40-34-26/h3-4,7-8,16-18,20-21,23-25,27,37H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,25?,27?/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 559.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70802323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).