trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

C24H23F2N3O4 — CID 159229886

About trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159229886) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 159229886
• Molecular Formula: C24H23F2N3O4
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.17
• IUPAC Name: trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
• SMILES: N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C24H23F2N3O4/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30/h1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32)/t18-,19-,20-,22+/m1/s1
• InChIKey: AGDLOYSDBWYDHR-VMBXEPDQSA-N
• XLogP: 2.83
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (CID 159229886) is trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is AGDLOYSDBWYDHR-VMBXEPDQSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30/h1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32)/t18-,19-,20-,22+/m1/s1.

What are the key properties of trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159229886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).