About [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone (PubChem CID 134263518) has the molecular formula C32H33Cl2N3OS
and a molecular weight of 578.61 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone |
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| PubChem CID | 134263518 |
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| Molecular Formula | C32H33Cl2N3OS |
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| Molecular Weight | 578.61 g/mol |
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| Exact Mass | 577.17 |
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| IUPAC Name | [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone |
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| SMILES | CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC[C@@H](NCc5ccc(Cl)cc5)C4)cc3Cl)cs2)ccn1 |
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| InChI | InChI=1S/C32H33Cl2N3OS/c1-32(2,3)30-17-22(12-13-35-30)29-16-24(20-39-29)27-11-8-23(15-28(27)34)31(38)37-14-4-5-26(19-37)36-18-21-6-9-25(33)10-7-21/h6-13,15-17,20,26,36H,4-5,14,18-19H2,1-3H3/t26-/m1/s1 |
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| InChIKey | ADQHIRDUTHLTNP-AREMUKBSSA-N |
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| XLogP | 8.48 |
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| TPSA | 45.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.61 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone (CID 134263518) is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC[C@@H](NCc5ccc(Cl)cc5)C4)cc3Cl)cs2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone?
The InChIKey is ADQHIRDUTHLTNP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33Cl2N3OS/c1-32(2,3)30-17-22(12-13-35-30)29-16-24(20-39-29)27-11-8-23(15-28(27)34)31(38)37-14-4-5-26(19-37)36-18-21-6-9-25(33)10-7-21/h6-13,15-17,20,26,36H,4-5,14,18-19H2,1-3H3/t26-/m1/s1.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone has a molecular weight of 578.61 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[(3R)-3-[(4-chlorophenyl)methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 134263518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).