N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide

C25H25FN2O3 — CID 78047403

IUPACN-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCN(C(=O)CC1CCN(C(=O)C2CC2)C1)c1ccc(-c2ccc3occc3c2)cc1F
InChIInChI=1S/C25H25FN2O3/c1-27(24(29)12-16-8-10-28(15-16)25(30)17-2-3-17)22-6-4-19(14-21(22)26)18-5-7-23-20(13-18)9-11-31-23/h4-7,9,11,13-14,16-17H,2-3,8,10,12,15H2,1H3
InChIKeyRTLYAHKAGYYULH-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide

N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 78047403) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
PubChem CID78047403
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC NameN-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCN(C(=O)CC1CCN(C(=O)C2CC2)C1)c1ccc(-c2ccc3occc3c2)cc1F
InChIInChI=1S/C25H25FN2O3/c1-27(24(29)12-16-8-10-28(15-16)25(30)17-2-3-17)22-6-4-19(14-21(22)26)18-5-7-23-20(13-18)9-11-31-23/h4-7,9,11,13-14,16-17H,2-3,8,10,12,15H2,1H3
InChIKeyRTLYAHKAGYYULH-UHFFFAOYSA-N
XLogP4.85
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 149052050
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
4-[4-(1-benzofuran-5-yl)-2-fluorocyclopenta-1,3-dien-1-yl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 154990817
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide (CID 78047403) is N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide is CN(C(=O)CC1CCN(C(=O)C2CC2)C1)c1ccc(-c2ccc3occc3c2)cc1F.
What is the InChIKey of N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is RTLYAHKAGYYULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-27(24(29)12-16-8-10-28(15-16)25(30)17-2-3-17)22-6-4-19(14-21(22)26)18-5-7-23-20(13-18)9-11-31-23/h4-7,9,11,13-14,16-17H,2-3,8,10,12,15H2,1H3.
What are the key properties of N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide?
N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 420.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 78047403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).