About 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647831) has the molecular formula C27H24Cl2FN3O5
and a molecular weight of 560.41 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
Molecular Properties
| Compound Name | 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid |
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| PubChem CID | 23647831 |
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| Molecular Formula | C27H24Cl2FN3O5 |
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| Molecular Weight | 560.41 g/mol |
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| Exact Mass | 559.11 |
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| IUPAC Name | 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid |
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| SMILES | O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl |
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| InChI | InChI=1S/C27H24Cl2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1 |
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| InChIKey | REDKKVINILPCFB-OALUTQOASA-N |
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| XLogP | 5.90 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.41 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 23647831) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is REDKKVINILPCFB-OALUTQOASA-N. The full InChI is InChI=1S/C27H24Cl2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 560.41 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).