(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

C21H28F3N3O2 — CID 58724966

IUPAC(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESCCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29/h9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyZLKIOXLNUJHVAD-FQEVSTJZSA-N
MW411.47 g/mol
LogP5.26
Rot. Bonds10

About (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (PubChem CID 58724966) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
PubChem CID58724966
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESCCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29/h9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyZLKIOXLNUJHVAD-FQEVSTJZSA-N
XLogP5.26
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexane-1-carboxamide
CID 10173110
5-[2'-(trifluoromethyl)-1,1'-biphenyl-3-yl]-1H-imidazole-2-carboxamide
CID 11450354
butyl N-[2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 44439664
N-(3-hydroxypropyl)-4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexane-1-carboxamide
CID 11429355
1-dihydroxyphosphinothioyloxy-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 44398011
[(2S)-2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]ethyl] dihydrogen phosphate;2,2,2-trifluoroacetic acid
CID 44398057
[2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate;2,2,2-trifluoroacetic acid
CID 44398093
[(2R)-2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]ethyl] dihydrogen phosphate;2,2,2-trifluoroacetic acid
CID 44398124
(1R)-2-dihydroxyphosphinothioyloxy-1-[5-(4-octylphenyl)-1H-imidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 44398169
(2S)-2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 44398171
2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride
CID 45263213
2,2-dimethyl-3-[5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-2-yl]oxypropanoic acid
CID 89831348

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (CID 58724966) is (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is CCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The InChIKey is ZLKIOXLNUJHVAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-3-4-5-6-7-8-14-9-10-15(11-16(14)21(22,23)24)17-13-26-19(27-17)20(2,25)12-18(28)29/h9-11,13H,3-8,12,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid has a molecular weight of 411.47 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 58724966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).