2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione

C21H32F2N2O4 — CID 58075995

IUPAC2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CO
InChIInChI=1S/C21H32F2N2O4/c1-21(2,8-6-19(28)20(29)18(25)12-26)7-5-16(27)11-15(24)10-13-9-14(22)3-4-17(13)23/h3-4,9,15,18,20,26,29H,5-8,10-12,24-25H2,1-2H3
InChIKeyMCOCRHLUJXXBDZ-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.63
Rot. Bonds13

About 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione

2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione (PubChem CID 58075995) has the molecular formula C21H32F2N2O4 and a molecular weight of 414.49 g/mol. Its IUPAC name is 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione.

Molecular Properties

Compound Name2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
PubChem CID58075995
Molecular FormulaC21H32F2N2O4
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC Name2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CO
InChIInChI=1S/C21H32F2N2O4/c1-21(2,8-6-19(28)20(29)18(25)12-26)7-5-16(27)11-15(24)10-13-9-14(22)3-4-17(13)23/h3-4,9,15,18,20,26,29H,5-8,10-12,24-25H2,1-2H3
InChIKeyMCOCRHLUJXXBDZ-UHFFFAOYSA-N
XLogP1.63
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione with MolForge

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Related Compounds

tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
CID 158774766
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
CID 58075977
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
CID 58075898
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
CID 58075966
1-(2,5-difluorophenyl)-3-methylsulfonylpropan-2-amine
CID 82239345
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396

Frequently Asked Questions

What is the IUPAC name of 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione?
The IUPAC name of 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione (CID 58075995) is 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione.
What is the SMILES notation for 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione?
The canonical SMILES for 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione is CC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CO.
What is the InChIKey of 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione?
The InChIKey is MCOCRHLUJXXBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2O4/c1-21(2,8-6-19(28)20(29)18(25)12-26)7-5-16(27)11-15(24)10-13-9-14(22)3-4-17(13)23/h3-4,9,15,18,20,26,29H,5-8,10-12,24-25H2,1-2H3.
What are the key properties of 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione?
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione has a molecular weight of 414.49 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione is sourced from PubChem (CID 58075995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).