About [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
[(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579937) has the molecular formula C30H25F3N4O2
and a molecular weight of 530.55 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 66579937 |
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| Molecular Formula | C30H25F3N4O2 |
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| Molecular Weight | 530.55 g/mol |
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| Exact Mass | 530.19 |
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| IUPAC Name | [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| SMILES | O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5ocnc5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1 |
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| InChI | InChI=1S/C30H25F3N4O2/c31-30(32,33)23-8-9-26-24(14-23)35-28(37(26)16-18-11-12-36(15-18)29(38)21-5-6-21)20-3-1-19(2-4-20)22-7-10-27-25(13-22)34-17-39-27/h1-4,7-10,13-14,17-18,21H,5-6,11-12,15-16H2/t18-/m1/s1 |
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| InChIKey | VLYZLUQOFQSYEK-GOSISDBHSA-N |
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| XLogP | 6.79 |
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| TPSA | 64.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.55 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579937) is [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5ocnc5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is VLYZLUQOFQSYEK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H25F3N4O2/c31-30(32,33)23-8-9-26-24(14-23)35-28(37(26)16-18-11-12-36(15-18)29(38)21-5-6-21)20-3-1-19(2-4-20)22-7-10-27-25(13-22)34-17-39-27/h1-4,7-10,13-14,17-18,21H,5-6,11-12,15-16H2/t18-/m1/s1.
What are the key properties of [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 530.55 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).