About (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 77252308) has the molecular formula C28H29ClFN5O3
and a molecular weight of 538.02 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate |
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| PubChem CID | 77252308 |
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| Molecular Formula | C28H29ClFN5O3 |
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| Molecular Weight | 538.02 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate |
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| SMILES | CN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ncccn3)CC2)CC1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H29ClFN5O3/c1-33(28(37)38-23-9-7-22(30)8-10-23)25-18-35(17-24(25)19-3-5-21(29)6-4-19)26(36)20-11-15-34(16-12-20)27-31-13-2-14-32-27/h2-10,13-14,20,24-25H,11-12,15-18H2,1H3 |
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| InChIKey | TUWXUKGSEDOHQZ-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.02 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 77252308) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ncccn3)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is TUWXUKGSEDOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-33(28(37)38-23-9-7-22(30)8-10-23)25-18-35(17-24(25)19-3-5-21(29)6-4-19)26(36)20-11-15-34(16-12-20)27-31-13-2-14-32-27/h2-10,13-14,20,24-25H,11-12,15-18H2,1H3.
What are the key properties of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 538.02 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 77252308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).