About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 73350333) has the molecular formula C34H33Cl2F3N2O
and a molecular weight of 613.55 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide |
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| PubChem CID | 73350333 |
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| Molecular Formula | C34H33Cl2F3N2O |
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| Molecular Weight | 613.55 g/mol |
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| Exact Mass | 612.19 |
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| IUPAC Name | N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide |
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| SMILES | CN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 |
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| InChI | InChI=1S/C34H33Cl2F3N2O/c1-40(33(42)29-11-6-8-23-7-2-3-9-27(23)29)22-26(25-13-14-31(35)32(36)21-25)17-20-41-18-15-24(16-19-41)28-10-4-5-12-30(28)34(37,38)39/h2-14,21,24,26H,15-20,22H2,1H3/t26-/m1/s1 |
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| InChIKey | MEPXXUYZHJICDR-AREMUKBSSA-N |
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| XLogP | 9.29 |
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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 | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.55 |
| LogP ≤ 5 | 9.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 73350333) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is MEPXXUYZHJICDR-AREMUKBSSA-N. The full InChI is InChI=1S/C34H33Cl2F3N2O/c1-40(33(42)29-11-6-8-23-7-2-3-9-27(23)29)22-26(25-13-14-31(35)32(36)21-25)17-20-41-18-15-24(16-19-41)28-10-4-5-12-30(28)34(37,38)39/h2-14,21,24,26H,15-20,22H2,1H3/t26-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 613.55 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 73350333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).