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

C25H28F3N3O4 — CID 129026927

IUPAC(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(OCCC[C@@H](N)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H28F3N3O4/c1-16-5-10-22(34-11-3-4-20(29)13-23(32)33)19(12-16)15-31-17(2)14-30-24(31)18-6-8-21(9-7-18)35-25(26,27)28/h5-10,12,14,20H,3-4,11,13,15,29H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyCNROEQFNBOHITD-HXUWFJFHSA-N
MW491.51 g/mol
LogP5.07
Rot. Bonds11

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

(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 129026927) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID129026927
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(OCCC[C@@H](N)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H28F3N3O4/c1-16-5-10-22(34-11-3-4-20(29)13-23(32)33)19(12-16)15-31-17(2)14-30-24(31)18-6-8-21(9-7-18)35-25(26,27)28/h5-10,12,14,20H,3-4,11,13,15,29H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyCNROEQFNBOHITD-HXUWFJFHSA-N
XLogP5.07
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
CID 129027012
(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid
CID 148928171
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
CID 159245260
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008122
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
2-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089301
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 129026927) is (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1ccc(OCCC[C@@H](N)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is CNROEQFNBOHITD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-16-5-10-22(34-11-3-4-20(29)13-23(32)33)19(12-16)15-31-17(2)14-30-24(31)18-6-8-21(9-7-18)35-25(26,27)28/h5-10,12,14,20H,3-4,11,13,15,29H2,1-2H3,(H,32,33)/t20-/m1/s1.
What are the key properties of (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 491.51 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 129026927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).