(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

C23H25F3N4O3 — CID 129027021

IUPAC(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)nc2)n1Cc1ccccc1OCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C23H25F3N4O3/c1-15-12-29-22(16-8-9-20(28-13-16)23(24,25)26)30(15)14-17-5-2-3-7-19(17)33-10-4-6-18(27)11-21(31)32/h2-3,5,7-9,12-13,18H,4,6,10-11,14,27H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyCVJOHJWLCVAMCE-GOSISDBHSA-N
MW462.47 g/mol
LogP4.28
Rot. Bonds10

About (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 129027021) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID129027021
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)nc2)n1Cc1ccccc1OCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C23H25F3N4O3/c1-15-12-29-22(16-8-9-20(28-13-16)23(24,25)26)30(15)14-17-5-2-3-7-19(17)33-10-4-6-18(27)11-21(31)32/h2-3,5,7-9,12-13,18H,4,6,10-11,14,27H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyCVJOHJWLCVAMCE-GOSISDBHSA-N
XLogP4.28
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 129027021) is (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1cnc(-c2ccc(C(F)(F)F)nc2)n1Cc1ccccc1OCCC[C@@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is CVJOHJWLCVAMCE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-15-12-29-22(16-8-9-20(28-13-16)23(24,25)26)30(15)14-17-5-2-3-7-19(17)33-10-4-6-18(27)11-21(31)32/h2-3,5,7-9,12-13,18H,4,6,10-11,14,27H2,1H3,(H,31,32)/t18-/m1/s1.
What are the key properties of (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 462.47 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 129027021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).