About [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579885) has the molecular formula C31H26F3N3O2
and a molecular weight of 529.56 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
|---|
| PubChem CID | 66579885 |
|---|
| Molecular Formula | C31H26F3N3O2 |
|---|
| Molecular Weight | 529.56 g/mol |
|---|
| Exact Mass | 529.20 |
|---|
| IUPAC Name | [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
|---|
| SMILES | O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(C(F)(F)F)cccc32)C1 |
|---|
| InChI | InChI=1S/C31H26F3N3O2/c32-31(33,34)25-2-1-3-26-28(25)35-29(37(26)18-19-12-14-36(17-19)30(38)22-8-9-22)21-6-4-20(5-7-21)23-10-11-27-24(16-23)13-15-39-27/h1-7,10-11,13,15-16,19,22H,8-9,12,14,17-18H2/t19-/m1/s1 |
|---|
| InChIKey | WMXODCNAYFYENJ-LJQANCHMSA-N |
|---|
| XLogP | 7.39 |
|---|
| TPSA | 51.27 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 529.56 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579885) is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(C(F)(F)F)cccc32)C1.
What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is WMXODCNAYFYENJ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c32-31(33,34)25-2-1-3-26-28(25)35-29(37(26)18-19-12-14-36(17-19)30(38)22-8-9-22)21-6-4-20(5-7-21)23-10-11-27-24(16-23)13-15-39-27/h1-7,10-11,13,15-16,19,22H,8-9,12,14,17-18H2/t19-/m1/s1.
What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 529.56 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).