3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid

C21H25F2NO3 — CID 68794383

IUPAC3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1)NCC(O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C21H25F2NO3/c1-21(2,10-6-9-14-7-4-3-5-8-14)24-13-18(25)16-11-15(20(26)27)12-17(22)19(16)23/h3-5,7-8,11-12,18,24-25H,6,9-10,13H2,1-2H3,(H,26,27)
InChIKeyQVGLXRBLAOIJCY-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.09
Rot. Bonds9

About 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid

3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid (PubChem CID 68794383) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
PubChem CID68794383
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1)NCC(O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C21H25F2NO3/c1-21(2,10-6-9-14-7-4-3-5-8-14)24-13-18(25)16-11-15(20(26)27)12-17(22)19(16)23/h3-5,7-8,11-12,18,24-25H,6,9-10,13H2,1-2H3,(H,26,27)
InChIKeyQVGLXRBLAOIJCY-UHFFFAOYSA-N
XLogP4.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
CID 57470586
(2S)-1-(methylamino)-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
CID 70658760
3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
CID 63187020
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
CID 24958079
2-[(2-methyl-4-phenylbutan-2-yl)amino]-1-phenylethanol
CID 115690807
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid
CID 68795293
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
CID 24957704
4-(10-phenyldecylamino)benzoic acid
CID 13079660
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
3-[(2-methyl-4-phenylbutan-2-yl)amino]propane-1,2-diol
CID 12855751
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
1-(2,3-difluoro-4-methylphenyl)-4-phenylbutan-1-ol
CID 107516181

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid (CID 68794383) is 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid is CC(C)(CCCc1ccccc1)NCC(O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid?
The InChIKey is QVGLXRBLAOIJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-21(2,10-6-9-14-7-4-3-5-8-14)24-13-18(25)16-11-15(20(26)27)12-17(22)19(16)23/h3-5,7-8,11-12,18,24-25H,6,9-10,13H2,1-2H3,(H,26,27).
What are the key properties of 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid?
3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 68794383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).