2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione

C28H38F2N2O3 — CID 58075904

IUPAC2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCc1ccccc1
InChIInChI=1S/C28H38F2N2O3/c1-28(2,14-12-23(33)18-22(31)17-20-16-21(29)9-10-24(20)30)15-13-26(34)27(35)25(32)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,22,25,27,35H,8,11-15,17-18,31-32H2,1-2H3
InChIKeyROJWXVQDIKPWSW-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.27
Rot. Bonds15

About 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione

2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione (PubChem CID 58075904) has the molecular formula C28H38F2N2O3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione.

Molecular Properties

Compound Name2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione
PubChem CID58075904
Molecular FormulaC28H38F2N2O3
Molecular Weight488.62 g/mol
Exact Mass488.29
IUPAC Name2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCc1ccccc1
InChIInChI=1S/C28H38F2N2O3/c1-28(2,14-12-23(33)18-22(31)17-20-16-21(29)9-10-24(20)30)15-13-26(34)27(35)25(32)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,22,25,27,35H,8,11-15,17-18,31-32H2,1-2H3
InChIKeyROJWXVQDIKPWSW-UHFFFAOYSA-N
XLogP4.27
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione?
The IUPAC name of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione (CID 58075904) is 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione.
What is the SMILES notation for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione?
The canonical SMILES for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione is CC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCc1ccccc1.
What is the InChIKey of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione?
The InChIKey is ROJWXVQDIKPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O3/c1-28(2,14-12-23(33)18-22(31)17-20-16-21(29)9-10-24(20)30)15-13-26(34)27(35)25(32)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,22,25,27,35H,8,11-15,17-18,31-32H2,1-2H3.
What are the key properties of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione?
2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione has a molecular weight of 488.62 g/mol, XLogP of 4.27, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione is sourced from PubChem (CID 58075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).