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

C27H30F6N4O3 — CID 118109688

IUPAC1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCC1(C(N)=O)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F
InChIInChI=1S/C27H30F6N4O3/c1-25(24(34)39)9-2-10-37(25)23(38)20-5-3-18(13-21(20)28)22-6-4-19(14-35-22)40-15-17-7-11-36(12-8-17)16-26(29,30)27(31,32)33/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H2,34,39)
InChIKeyXCEPJRUHUZQHCE-UHFFFAOYSA-N
MW572.55 g/mol
LogP4.66
Rot. Bonds8

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

1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 118109688) has the molecular formula C27H30F6N4O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID118109688
Molecular FormulaC27H30F6N4O3
Molecular Weight572.55 g/mol
Exact Mass572.22
IUPAC Name1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCC1(C(N)=O)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F
InChIInChI=1S/C27H30F6N4O3/c1-25(24(34)39)9-2-10-37(25)23(38)20-5-3-18(13-21(20)28)22-6-4-19(14-35-22)40-15-17-7-11-36(12-8-17)16-26(29,30)27(31,32)33/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H2,34,39)
InChIKeyXCEPJRUHUZQHCE-UHFFFAOYSA-N
XLogP4.66
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-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 1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (CID 118109688) is 1-[2-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 1-[2-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 1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is CC1(C(N)=O)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is XCEPJRUHUZQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O3/c1-25(24(34)39)9-2-10-37(25)23(38)20-5-3-18(13-21(20)28)22-6-4-19(14-35-22)40-15-17-7-11-36(12-8-17)16-26(29,30)27(31,32)33/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H2,34,39).
What are the key properties of 1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?
1-[2-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 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-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 118109688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).