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

C31H39F4N3O3 — CID 70802006

IUPAC4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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(N2CCc4ccc(F)cc42)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C31H39F4N3O3/c32-20-6-5-17-7-12-37(24(17)13-20)21-8-10-36(11-9-21)15-18-3-1-2-4-19(18)16-38-29(40)25-22-14-23(26(25)30(38)41)28(39)27(22)31(33,34)35/h5-6,13,18-19,21-23,25-28,39H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/m0/s1
InChIKeyHQWIEZYOASXFIY-XWEDCGNVSA-N
MW577.66 g/mol
LogP4.25
Rot. Bonds5

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

4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70802006) has the molecular formula C31H39F4N3O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70802006
Molecular FormulaC31H39F4N3O3
Molecular Weight577.66 g/mol
Exact Mass577.29
IUPAC Name4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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(N2CCc4ccc(F)cc42)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C31H39F4N3O3/c32-20-6-5-17-7-12-37(24(17)13-20)21-8-10-36(11-9-21)15-18-3-1-2-4-19(18)16-38-29(40)25-22-14-23(26(25)30(38)41)28(39)27(22)31(33,34)35/h5-6,13,18-19,21-23,25-28,39H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/m0/s1
InChIKeyHQWIEZYOASXFIY-XWEDCGNVSA-N
XLogP4.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70802006) is 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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(N2CCc4ccc(F)cc42)CC1)C(C(F)(F)F)C3O.
What is the InChIKey of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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 HQWIEZYOASXFIY-XWEDCGNVSA-N. The full InChI is InChI=1S/C31H39F4N3O3/c32-20-6-5-17-7-12-37(24(17)13-20)21-8-10-36(11-9-21)15-18-3-1-2-4-19(18)16-38-29(40)25-22-14-23(26(25)30(38)41)28(39)27(22)31(33,34)35/h5-6,13,18-19,21-23,25-28,39H,1-4,7-12,14-16H2/t18-,19-,22?,23?,25?,26?,27?,28?/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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 577.66 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[[4-(6-fluoro-2,3-dihydroindol-1-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 70802006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).