About N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118008549) has the molecular formula C23H18ClF4N5O3S
and a molecular weight of 555.94 g/mol. Its IUPAC name is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide |
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| PubChem CID | 118008549 |
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| Molecular Formula | C23H18ClF4N5O3S |
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| Molecular Weight | 555.94 g/mol |
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| Exact Mass | 555.08 |
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| IUPAC Name | N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide |
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| SMILES | N#Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1 |
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| InChI | InChI=1S/C23H18ClF4N5O3S/c24-21-15(12-32(31-21)18-5-3-16(4-6-18)23(26,27)28)11-30-22(34)20-9-17(25)13-33(20)37(35,36)19-7-1-14(10-29)2-8-19/h1-8,12,17,20H,9,11,13H2,(H,30,34) |
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| InChIKey | SLNROIPXLUPVIJ-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 108.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.94 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide (CID 118008549) is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide is N#Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1.
What is the InChIKey of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SLNROIPXLUPVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3S/c24-21-15(12-32(31-21)18-5-3-16(4-6-18)23(26,27)28)11-30-22(34)20-9-17(25)13-33(20)37(35,36)19-7-1-14(10-29)2-8-19/h1-8,12,17,20H,9,11,13H2,(H,30,34).
What are the key properties of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide?
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 555.94 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).