(2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

C27H30F6N4O3 — CID 118109696

About (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

(2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 118109696) has the molecular formula C27H30F6N4O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 118109696
• Molecular Formula: C27H30F6N4O3
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.22
• IUPAC Name: (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• SMILES: C[C@@]1(C(=O)NC(=O)c2ccc(-c3ccc(OCC4CCN(CC(F)(F)C(F)(F)F)CC4)cn3)c(F)c2)CCCN1
• InChI: InChI=1S/C27H30F6N4O3/c1-25(9-2-10-35-25)24(39)36-23(38)18-3-5-20(21(28)13-18)22-6-4-19(14-34-22)40-15-17-7-11-37(12-8-17)16-26(29,30)27(31,32)33/h3-6,13-14,17,35H,2,7-12,15-16H2,1H3,(H,36,38,39)/t25-/m0/s1
• InChIKey: ANAZFUVAMSXLRL-VWLOTQADSA-N
• XLogP: 4.57
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (CID 118109696) is (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is C[C@@]1(C(=O)NC(=O)c2ccc(-c3ccc(OCC4CCN(CC(F)(F)C(F)(F)F)CC4)cn3)c(F)c2)CCCN1.

What is the InChIKey of (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The InChIKey is ANAZFUVAMSXLRL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30F6N4O3/c1-25(9-2-10-35-25)24(39)36-23(38)18-3-5-20(21(28)13-18)22-6-4-19(14-34-22)40-15-17-7-11-37(12-8-17)16-26(29,30)27(31,32)33/h3-6,13-14,17,35H,2,7-12,15-16H2,1H3,(H,36,38,39)/t25-/m0/s1.

What are the key properties of (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

(2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118109696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).