ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C26H39FN2O — CID 171097415

About ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 171097415) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171097415
• Molecular Formula: C26H39FN2O
• Molecular Weight: 414.61 g/mol
• Exact Mass: 414.30
• IUPAC Name: ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC.CC.CC(C)c1ccc([C@@H](NC(=O)C2C[C@@H](F)CN2C)c2ccccc2)cc1
• InChI: InChI=1S/C22H27FN2O.2C2H6/c1-15(2)16-9-11-18(12-10-16)21(17-7-5-4-6-8-17)24-22(26)20-13-19(23)14-25(20)3;2*1-2/h4-12,15,19-21H,13-14H2,1-3H3,(H,24,26);2*1-2H3/t19-,20?,21+;;/m1../s1
• InChIKey: DXCCJHXCEIIQQL-LTPLHOOASA-N
• XLogP: 6.11
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 171097415) is ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC.CC.CC(C)c1ccc([C@@H](NC(=O)C2C[C@@H](F)CN2C)c2ccccc2)cc1.

What is the InChIKey of ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is DXCCJHXCEIIQQL-LTPLHOOASA-N. The full InChI is InChI=1S/C22H27FN2O.2C2H6/c1-15(2)16-9-11-18(12-10-16)21(17-7-5-4-6-8-17)24-22(26)20-13-19(23)14-25(20)3;2*1-2/h4-12,15,19-21H,13-14H2,1-3H3,(H,24,26);2*1-2H3/t19-,20?,21+;;/m1../s1.

What are the key properties of ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 414.61 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171097415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).