About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide (PubChem CID 144811839) has the molecular formula C29H31ClF3N3O3
and a molecular weight of 562.03 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide.
Molecular Properties
| Compound Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide |
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| PubChem CID | 144811839 |
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| Molecular Formula | C29H31ClF3N3O3 |
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| Molecular Weight | 562.03 g/mol |
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| Exact Mass | 561.20 |
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| IUPAC Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide |
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| SMILES | Clc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(F)(F)c1ccnc(Oc2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C16H22ClNO.C13H9F3N2O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;14-9-1-3-10(4-2-9)20-11-7-8(5-6-18-11)13(15,16)12(17)19/h5,8,12,14H,1-4,6-7,9-11H2;1-7H,(H2,17,19) |
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| InChIKey | AIDSGHNTBKPMPN-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 77.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.03 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide (CID 144811839) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide is Clc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(F)(F)c1ccnc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide?
The InChIKey is AIDSGHNTBKPMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO.C13H9F3N2O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;14-9-1-3-10(4-2-9)20-11-7-8(5-6-18-11)13(15,16)12(17)19/h5,8,12,14H,1-4,6-7,9-11H2;1-7H,(H2,17,19).
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide has a molecular weight of 562.03 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide is sourced from PubChem (CID 144811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).