(1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

C18H27FN4O — CID 129474918

About (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

(1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 129474918) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
• PubChem CID: 129474918
• Molecular Formula: C18H27FN4O
• Molecular Weight: 334.44 g/mol
• Exact Mass: 334.22
• IUPAC Name: (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
• SMILES: CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)[C@@H]1CC=CCC1
• InChI: InChI=1S/C18H27FN4O/c1-21-9-8-20-17(21)13-23-11-15(19)10-16(23)12-22(2)18(24)14-6-4-3-5-7-14/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3/t14-,15+,16+/m1/s1
• InChIKey: GYZVKYZFJDYHAR-PMPSAXMXSA-N
• XLogP: 2.15
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.44
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?

The IUPAC name of (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (CID 129474918) is (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.

What is the SMILES notation for (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?

The canonical SMILES for (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)[C@@H]1CC=CCC1.

What is the InChIKey of (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?

The InChIKey is GYZVKYZFJDYHAR-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-21-9-8-20-17(21)13-23-11-15(19)10-16(23)12-22(2)18(24)14-6-4-3-5-7-14/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3/t14-,15+,16+/m1/s1.

What are the key properties of (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?

(1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129474918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).