(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride

C13H12Cl2F5N3O — CID 44582590

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5N3O.2ClH/c14-9-6(10(15)12(17)13(18)11(9)16)2-8(22)7(19)1-5-3-20-4-21-5;;/h3-4,7H,1-2,19H2,(H,20,21);2*1H/t7-;;/m0../s1
InChIKeyOWAZPECJBDIMFM-KLXURFKVSA-N
MW392.16 g/mol
LogP2.63
Rot. Bonds5

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride (PubChem CID 44582590) has the molecular formula C13H12Cl2F5N3O and a molecular weight of 392.16 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride
PubChem CID44582590
Molecular FormulaC13H12Cl2F5N3O
Molecular Weight392.16 g/mol
Exact Mass391.03
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5N3O.2ClH/c14-9-6(10(15)12(17)13(18)11(9)16)2-8(22)7(19)1-5-3-20-4-21-5;;/h3-4,7H,1-2,19H2,(H,20,21);2*1H/t7-;;/m0../s1
InChIKeyOWAZPECJBDIMFM-KLXURFKVSA-N
XLogP2.63
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride (CID 44582590) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride?
The InChIKey is OWAZPECJBDIMFM-KLXURFKVSA-N. The full InChI is InChI=1S/C13H10F5N3O.2ClH/c14-9-6(10(15)12(17)13(18)11(9)16)2-8(22)7(19)1-5-3-20-4-21-5;;/h3-4,7H,1-2,19H2,(H,20,21);2*1H/t7-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride has a molecular weight of 392.16 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).