2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide

C25H25F3N4O3 — CID 175468311

About 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide

2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide (PubChem CID 175468311) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide
• PubChem CID: 175468311
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2CO)cn1)N1CCC(F)(F)[C@@H](c2ccncc2)C1
• InChI: InChI=1S/C25H25F3N4O3/c1-16(32-11-8-25(27,28)21(14-32)17-6-9-29-10-7-17)24(34)31-23-5-3-20(13-30-23)35-22-4-2-19(26)12-18(22)15-33/h2-7,9-10,12-13,16,21,33H,8,11,14-15H2,1H3,(H,30,31,34)/t16?,21-/m1/s1
• InChIKey: SZQJLDGQNAZRPN-CAWMZFRYSA-N
• XLogP: 4.35
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide?

The IUPAC name of 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide (CID 175468311) is 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide?

The canonical SMILES for 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide is CC(C(=O)Nc1ccc(Oc2ccc(F)cc2CO)cn1)N1CCC(F)(F)[C@@H](c2ccncc2)C1.

What is the InChIKey of 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide?

The InChIKey is SZQJLDGQNAZRPN-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-16(32-11-8-25(27,28)21(14-32)17-6-9-29-10-7-17)24(34)31-23-5-3-20(13-30-23)35-22-4-2-19(26)12-18(22)15-33/h2-7,9-10,12-13,16,21,33H,8,11,14-15H2,1H3,(H,30,31,34)/t16?,21-/m1/s1.

What are the key properties of 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide?

2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide has a molecular weight of 486.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]-N-[5-[4-fluoro-2-(hydroxymethyl)phenoxy]-2-pyridinyl]propanamide is sourced from PubChem (CID 175468311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).