phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate

C31H31F3N6O2 — CID 87399848

About phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate

phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate (PubChem CID 87399848) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate.

Molecular Properties

• Compound Name: phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate
• PubChem CID: 87399848
• Molecular Formula: C31H31F3N6O2
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.25
• IUPAC Name: phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate
• SMILES: N#C/N=C(/Oc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C31H31F3N6O2/c32-31(33,34)27-9-5-4-8-25(27)22-12-15-39(19-22)29(41)26-18-37-40(28(26)21-10-11-21)23-13-16-38(17-14-23)30(36-20-35)42-24-6-2-1-3-7-24/h1-9,18,21-23H,10-17,19H2/b36-30+/t22-/m1/s1
• InChIKey: XARLMNKGXWUGNK-CGBJMMQJSA-N
• XLogP: 5.96
• TPSA: 86.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate?

The IUPAC name of phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate (CID 87399848) is phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate.

What is the SMILES notation for phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate?

The canonical SMILES for phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate is N#C/N=C(/Oc1ccccc1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

What is the InChIKey of phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate?

The InChIKey is XARLMNKGXWUGNK-CGBJMMQJSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c32-31(33,34)27-9-5-4-8-25(27)22-12-15-39(19-22)29(41)26-18-37-40(28(26)21-10-11-21)23-13-16-38(17-14-23)30(36-20-35)42-24-6-2-1-3-7-24/h1-9,18,21-23H,10-17,19H2/b36-30+/t22-/m1/s1.

What are the key properties of phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate?

phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate has a molecular weight of 576.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-cyano-4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboximidate is sourced from PubChem (CID 87399848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).