(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine

C24H28FN3O — CID 59518858

IUPAC(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
SMILESCC(C)(C)[C@@H](NC[C@H]1CO1)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C24H28FN3O/c1-24(2,3)22(26-13-20-16-29-20)23-27-21(18-10-7-11-19(25)12-18)15-28(23)14-17-8-5-4-6-9-17/h4-12,15,20,22,26H,13-14,16H2,1-3H3/t20-,22-/m0/s1
InChIKeyKMDHMKGVVNQYRR-UNMCSNQZSA-N
MW393.51 g/mol
LogP4.81
Rot. Bonds7

About (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine

(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine (PubChem CID 59518858) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
PubChem CID59518858
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine
SMILESCC(C)(C)[C@@H](NC[C@H]1CO1)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C24H28FN3O/c1-24(2,3)22(26-13-20-16-29-20)23-27-21(18-10-7-11-19(25)12-18)15-28(23)14-17-8-5-4-6-9-17/h4-12,15,20,22,26H,13-14,16H2,1-3H3/t20-,22-/m0/s1
InChIKeyKMDHMKGVVNQYRR-UNMCSNQZSA-N
XLogP4.81
TPSA42.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine?
The IUPAC name of (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine (CID 59518858) is (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine?
The canonical SMILES for (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine is CC(C)(C)[C@@H](NC[C@H]1CO1)c1nc(-c2cccc(F)c2)cn1Cc1ccccc1.
What is the InChIKey of (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine?
The InChIKey is KMDHMKGVVNQYRR-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-24(2,3)22(26-13-20-16-29-20)23-27-21(18-10-7-11-19(25)12-18)15-28(23)14-17-8-5-4-6-9-17/h4-12,15,20,22,26H,13-14,16H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine?
(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine has a molecular weight of 393.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 59518858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).