About [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
[4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142616) has the molecular formula C31H31ClFN3O
and a molecular weight of 516.06 g/mol. Its IUPAC name is [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone |
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| PubChem CID | 177142616 |
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| Molecular Formula | C31H31ClFN3O |
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| Molecular Weight | 516.06 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone |
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| SMILES | C/C=C(/c1cccc(Cl)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C |
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| InChI | InChI=1S/C31H31ClFN3O/c1-4-26(23-8-7-9-25(32)19-23)27-13-12-24(18-20(27)2)31(37)35-16-14-22(15-17-35)30-34-28-10-5-6-11-29(28)36(30)21(3)33/h4-13,18-19,21-22H,14-17H2,1-3H3/b26-4- |
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| InChIKey | CTMCDFMHAGJUPY-USTVTTKFSA-N |
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| XLogP | 7.96 |
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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 | 516.06 |
| LogP ≤ 5 | 7.96 |
| 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-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142616) is [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)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-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C/C=C(/c1cccc(Cl)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C.
What is the InChIKey of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is CTMCDFMHAGJUPY-USTVTTKFSA-N. The full InChI is InChI=1S/C31H31ClFN3O/c1-4-26(23-8-7-9-25(32)19-23)27-13-12-24(18-20(27)2)31(37)35-16-14-22(15-17-35)30-34-28-10-5-6-11-29(28)36(30)21(3)33/h4-13,18-19,21-22H,14-17H2,1-3H3/b26-4-.
What are the key properties of [4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(Z)-1-(3-chlorophenyl)prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 516.06 g/mol, XLogP of 7.96, 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-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).