About (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
(2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 69368903) has the molecular formula C25H26F3N5O3
and a molecular weight of 501.51 g/mol. Its IUPAC name is (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 69368903 |
|---|
| Molecular Formula | C25H26F3N5O3 |
|---|
| Molecular Weight | 501.51 g/mol |
|---|
| Exact Mass | 501.20 |
|---|
| IUPAC Name | (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide |
|---|
| SMILES | Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCNC(=O)[C@@H]1CCCN1 |
|---|
| InChI | InChI=1S/C25H26F3N5O3/c1-33-21(10-12-31-33)19-15-18(32-23(34)16-4-6-17(7-5-16)25(26,27)28)8-9-22(19)36-14-13-30-24(35)20-3-2-11-29-20/h4-10,12,15,20,29H,2-3,11,13-14H2,1H3,(H,30,35)(H,32,34)/t20-/m0/s1 |
|---|
| InChIKey | CZHKOCYNYSIZLT-FQEVSTJZSA-N |
|---|
| XLogP | 3.61 |
|---|
| TPSA | 97.28 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 501.51 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 69368903) is (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CZHKOCYNYSIZLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-33-21(10-12-31-33)19-15-18(32-23(34)16-4-6-17(7-5-16)25(26,27)28)8-9-22(19)36-14-13-30-24(35)20-3-2-11-29-20/h4-10,12,15,20,29H,2-3,11,13-14H2,1H3,(H,30,35)(H,32,34)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69368903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).