N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C28H36F2N4O2 — CID 71217690

IUPACN-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CC[C@@H](C)N)C(c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H36F2N4O2/c1-19(31)12-13-34(25(35)18-36-5)26(28(2,3)4)27-32-24(21-9-7-11-23(30)15-21)17-33(27)16-20-8-6-10-22(29)14-20/h6-11,14-15,17,19,26H,12-13,16,18,31H2,1-5H3/t19-,26?/m1/s1
InChIKeySJSLQVAPQCYQHF-ICCFGIFFSA-N
MW498.62 g/mol
LogP5.18
Rot. Bonds10

About N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 71217690) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID71217690
Molecular FormulaC28H36F2N4O2
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CC[C@@H](C)N)C(c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H36F2N4O2/c1-19(31)12-13-34(25(35)18-36-5)26(28(2,3)4)27-32-24(21-9-7-11-23(30)15-21)17-33(27)16-20-8-6-10-22(29)14-20/h6-11,14-15,17,19,26H,12-13,16,18,31H2,1-5H3/t19-,26?/m1/s1
InChIKeySJSLQVAPQCYQHF-ICCFGIFFSA-N
XLogP5.18
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 71217690) is N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CC[C@@H](C)N)C(c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is SJSLQVAPQCYQHF-ICCFGIFFSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c1-19(31)12-13-34(25(35)18-36-5)26(28(2,3)4)27-32-24(21-9-7-11-23(30)15-21)17-33(27)16-20-8-6-10-22(29)14-20/h6-11,14-15,17,19,26H,12-13,16,18,31H2,1-5H3/t19-,26?/m1/s1.
What are the key properties of N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 498.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 71217690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).