4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione

C30H33F3N2O2 — CID 25130315

IUPAC4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(NC34CC5CC(CC(C5)C3)C4)c2C1=O
InChIInChI=1S/C30H33F3N2O2/c1-14(2)19-6-5-7-20(15(3)4)27(19)35-28(36)21-22(29(35)37)26(25(33)24(32)23(21)31)34-30-11-16-8-17(12-30)10-18(9-16)13-30/h5-7,14-18,34H,8-13H2,1-4H3
InChIKeyGUIGLCUTCPGOQG-UHFFFAOYSA-N
MW510.60 g/mol
LogP7.53
Rot. Bonds5

About 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione

4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione (PubChem CID 25130315) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione
PubChem CID25130315
Molecular FormulaC30H33F3N2O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(NC34CC5CC(CC(C5)C3)C4)c2C1=O
InChIInChI=1S/C30H33F3N2O2/c1-14(2)19-6-5-7-20(15(3)4)27(19)35-28(36)21-22(29(35)37)26(25(33)24(32)23(21)31)34-30-11-16-8-17(12-30)10-18(9-16)13-30/h5-7,14-18,34H,8-13H2,1-4H3
InChIKeyGUIGLCUTCPGOQG-UHFFFAOYSA-N
XLogP7.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione?
The IUPAC name of 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione (CID 25130315) is 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione.
What is the SMILES notation for 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione?
The canonical SMILES for 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(NC34CC5CC(CC(C5)C3)C4)c2C1=O.
What is the InChIKey of 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione?
The InChIKey is GUIGLCUTCPGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O2/c1-14(2)19-6-5-7-20(15(3)4)27(19)35-28(36)21-22(29(35)37)26(25(33)24(32)23(21)31)34-30-11-16-8-17(12-30)10-18(9-16)13-30/h5-7,14-18,34H,8-13H2,1-4H3.
What are the key properties of 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione?
4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione has a molecular weight of 510.60 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-2-[2,6-di(propan-2-yl)phenyl]-5,6,7-trifluoroisoindole-1,3-dione is sourced from PubChem (CID 25130315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).