About [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
[4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142304) has the molecular formula C30H28ClF2N3O
and a molecular weight of 520.02 g/mol. Its IUPAC name is [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone |
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| PubChem CID | 177142304 |
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| Molecular Formula | C30H28ClF2N3O |
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| Molecular Weight | 520.02 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone |
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| SMILES | C/C=C(/c1cccc(Cl)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C |
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| InChI | InChI=1S/C30H28ClF2N3O/c1-3-24(21-7-6-8-23(31)18-21)25-12-11-22(17-19(25)2)29(37)35-15-13-20(14-16-35)28-34-26-9-4-5-10-27(26)36(28)30(32)33/h3-12,17-18,20,30H,13-16H2,1-2H3/b24-3- |
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| InChIKey | MWGOEBFUZYMUPY-VJVWGREKSA-N |
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| XLogP | 7.86 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.02 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142304) is [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C/C=C(/c1cccc(Cl)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C.
What is the InChIKey of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is MWGOEBFUZYMUPY-VJVWGREKSA-N. The full InChI is InChI=1S/C30H28ClF2N3O/c1-3-24(21-7-6-8-23(31)18-21)25-12-11-22(17-19(25)2)29(37)35-15-13-20(14-16-35)28-34-26-9-4-5-10-27(26)36(28)30(32)33/h3-12,17-18,20,30H,13-16H2,1-2H3/b24-3-.
What are the key properties of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 520.02 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).