About N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 92992642) has the molecular formula C29H36F4N2O
and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
Molecular Properties
| Compound Name | N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide |
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| PubChem CID | 92992642 |
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| Molecular Formula | C29H36F4N2O |
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| Molecular Weight | 504.61 g/mol |
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| Exact Mass | 504.28 |
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| IUPAC Name | N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide |
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| SMILES | CC(C)N(C[C@@H]1CN(CC2CCCCC2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C29H36F4N2O/c1-20(2)35(28(36)22-11-13-26(30)14-12-22)18-24-17-34(16-21-7-4-3-5-8-21)19-27(24)23-9-6-10-25(15-23)29(31,32)33/h6,9-15,20-21,24,27H,3-5,7-8,16-19H2,1-2H3/t24-,27+/m0/s1 |
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| InChIKey | XSLRPMKHGXJIJI-RPLLCQBOSA-N |
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| XLogP | 6.99 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.61 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 92992642) is N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(C[C@@H]1CN(CC2CCCCC2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is XSLRPMKHGXJIJI-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H36F4N2O/c1-20(2)35(28(36)22-11-13-26(30)14-12-22)18-24-17-34(16-21-7-4-3-5-8-21)19-27(24)23-9-6-10-25(15-23)29(31,32)33/h6,9-15,20-21,24,27H,3-5,7-8,16-19H2,1-2H3/t24-,27+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).