(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid

C28H33F3N2O4 — CID 148928171

IUPAC(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid
SMILESCC1=CC(C)CC=C(c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C28H33F3N2O4/c1-19-9-14-25(21-10-12-24(13-11-21)37-28(29,30)31)33(20(2)16-19)18-22-6-3-4-8-26(22)36-15-5-7-23(32)17-27(34)35/h3-4,6,8,10-14,16,19,23H,5,7,9,15,17-18,32H2,1-2H3,(H,34,35)/t19?,23-/m1/s1
InChIKeyPLKFVRRDALSOFH-LEQGEALCSA-N
MW518.58 g/mol
LogP6.33
Rot. Bonds11

About (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid

(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 148928171) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID148928171
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid
SMILESCC1=CC(C)CC=C(c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C28H33F3N2O4/c1-19-9-14-25(21-10-12-24(13-11-21)37-28(29,30)31)33(20(2)16-19)18-22-6-3-4-8-26(22)36-15-5-7-23(32)17-27(34)35/h3-4,6,8,10-14,16,19,23H,5,7,9,15,17-18,32H2,1-2H3,(H,34,35)/t19?,23-/m1/s1
InChIKeyPLKFVRRDALSOFH-LEQGEALCSA-N
XLogP6.33
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129026927
(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027021
(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027008
(3R)-3-amino-6-[2-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 162620378
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
CID 129026941
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232
4-amino-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 62961689

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid (CID 148928171) is (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid is CC1=CC(C)CC=C(c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OCCC[C@@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is PLKFVRRDALSOFH-LEQGEALCSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-19-9-14-25(21-10-12-24(13-11-21)37-28(29,30)31)33(20(2)16-19)18-22-6-3-4-8-26(22)36-15-5-7-23(32)17-27(34)35/h3-4,6,8,10-14,16,19,23H,5,7,9,15,17-18,32H2,1-2H3,(H,34,35)/t19?,23-/m1/s1.
What are the key properties of (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid?
(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 518.58 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 148928171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).