N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C28H34FN5O2 — CID 76616040

IUPACN-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C28H34FN5O2/c1-28(2,3)26(34(17-23(29)15-31)25(35)19-36-4)27-32-24(22-11-6-5-7-12-22)18-33(27)16-21-10-8-9-20(13-21)14-30/h5-13,18,23,26H,15-17,19,31H2,1-4H3
InChIKeyVWJWCKFKFJLFEM-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.33
Rot. Bonds10

About N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 76616040) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID76616040
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC NameN-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C28H34FN5O2/c1-28(2,3)26(34(17-23(29)15-31)25(35)19-36-4)27-32-24(22-11-6-5-7-12-22)18-33(27)16-21-10-8-9-20(13-21)14-30/h5-13,18,23,26H,15-17,19,31H2,1-4H3
InChIKeyVWJWCKFKFJLFEM-UHFFFAOYSA-N
XLogP4.33
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014321
1-[(2R)-3-amino-2-fluoropropyl]-1-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]urea
CID 67406180
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217690
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 67403529
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
CID 67012997
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014633
1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol
CID 163658450
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
[(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium
CID 87847886

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 76616040) is N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1cccc(C#N)c1)C(C)(C)C.
What is the InChIKey of N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is VWJWCKFKFJLFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-28(2,3)26(34(17-23(29)15-31)25(35)19-36-4)27-32-24(22-11-6-5-7-12-22)18-33(27)16-21-10-8-9-20(13-21)14-30/h5-13,18,23,26H,15-17,19,31H2,1-4H3.
What are the key properties of N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 491.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 76616040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).