N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

C17H26F2N4O3 — CID 154787302

IUPACN-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(C(=O)C(C)(C)C(C)(F)F)C[C@H]1c1nccn1C
InChIInChI=1S/C17H26F2N4O3/c1-16(2,17(3,18)19)15(25)23-8-11(14-20-6-7-22(14)4)12(9-23)21-13(24)10-26-5/h6-7,11-12H,8-10H2,1-5H3,(H,21,24)/t11-,12-/m1/s1
InChIKeyOEJGFZPNAFFAOM-VXGBXAGGSA-N
MW372.42 g/mol
LogP1.16
Rot. Bonds6

About N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 154787302) has the molecular formula C17H26F2N4O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID154787302
Molecular FormulaC17H26F2N4O3
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC NameN-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(C(=O)C(C)(C)C(C)(F)F)C[C@H]1c1nccn1C
InChIInChI=1S/C17H26F2N4O3/c1-16(2,17(3,18)19)15(25)23-8-11(14-20-6-7-22(14)4)12(9-23)21-13(24)10-26-5/h6-7,11-12H,8-10H2,1-5H3,(H,21,24)/t11-,12-/m1/s1
InChIKeyOEJGFZPNAFFAOM-VXGBXAGGSA-N
XLogP1.16
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207
2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide
CID 72855409
N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
CID 72842071
N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-methoxybutanamide
CID 91761842
(4S)-4-[[1-(2-methoxyethyl)imidazol-2-yl]methylamino]-1-propylpyrrolidin-2-one
CID 164637577
1-[3-(Methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 139544031
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methoxy-2-methylpropanamide
CID 103028936
N-(1-imidazol-1-ylpropan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 53531017
N,3-dimethyl-2-(3-methylbutanoylamino)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]butanamide
CID 56472854
3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 56754093
N-(1-imidazol-1-ylpropan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709484
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710043

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 154787302) is N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(C(=O)C(C)(C)C(C)(F)F)C[C@H]1c1nccn1C.
What is the InChIKey of N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is OEJGFZPNAFFAOM-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H26F2N4O3/c1-16(2,17(3,18)19)15(25)23-8-11(14-20-6-7-22(14)4)12(9-23)21-13(24)10-26-5/h6-7,11-12H,8-10H2,1-5H3,(H,21,24)/t11-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 372.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(3,3-difluoro-2,2-dimethylbutanoyl)-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 154787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).