About [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (PubChem CID 53244606) has the molecular formula C31H32ClFN4O5
and a molecular weight of 595.07 g/mol. Its IUPAC name is [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.
Molecular Properties
| Compound Name | [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate |
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| PubChem CID | 53244606 |
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| Molecular Formula | C31H32ClFN4O5 |
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| Molecular Weight | 595.07 g/mol |
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| Exact Mass | 594.20 |
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| IUPAC Name | [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate |
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| SMILES | CC(=O)Oc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1 |
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| InChI | InChI=1S/C31H32ClFN4O5/c1-20(38)41-26-11-12-29(34-17-26)36-15-13-22(14-16-36)30(39)37-18-27(21-3-5-23(32)6-4-21)28(19-37)35(2)31(40)42-25-9-7-24(33)8-10-25/h3-12,17,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1 |
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| InChIKey | ROHUFQPLYSTRCD-WUFINQPMSA-N |
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| XLogP | 5.14 |
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| TPSA | 92.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 595.07 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The IUPAC name of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (CID 53244606) is [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.
What is the SMILES notation for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The canonical SMILES for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is CC(=O)Oc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1.
What is the InChIKey of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The InChIKey is ROHUFQPLYSTRCD-WUFINQPMSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-20(38)41-26-11-12-29(34-17-26)36-15-13-22(14-16-36)30(39)37-18-27(21-3-5-23(32)6-4-21)28(19-37)35(2)31(40)42-25-9-7-24(33)8-10-25/h3-12,17,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate has a molecular weight of 595.07 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[(4-fluorophenoxy)carbonyl-methylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is sourced from PubChem (CID 53244606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).