(2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

C21H22F6N4O3 — CID 175468583

About (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

(2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 175468583) has the molecular formula C21H22F6N4O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
• PubChem CID: 175468583
• Molecular Formula: C21H22F6N4O3
• Molecular Weight: 492.42 g/mol
• Exact Mass: 492.16
• IUPAC Name: (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)C(c2cc(CO)c(=O)n(C(F)C(F)F)c2)C1
• InChI: InChI=1S/C21H22F6N4O3/c1-11(19(33)29-16-3-2-14(22)7-28-16)30-5-4-21(26,27)15(9-30)12-6-13(10-32)20(34)31(8-12)18(25)17(23)24/h2-3,6-8,11,15,17-18,32H,4-5,9-10H2,1H3,(H,28,29,33)/t11-,15?,18?/m0/s1
• InChIKey: UTCOZEMMXPCDBM-RVNWNWAHSA-N
• XLogP: 3.06
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?

The IUPAC name of (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 175468583) is (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

What is the SMILES notation for (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?

The canonical SMILES for (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)C(c2cc(CO)c(=O)n(C(F)C(F)F)c2)C1.

What is the InChIKey of (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?

The InChIKey is UTCOZEMMXPCDBM-RVNWNWAHSA-N. The full InChI is InChI=1S/C21H22F6N4O3/c1-11(19(33)29-16-3-2-14(22)7-28-16)30-5-4-21(26,27)15(9-30)12-6-13(10-32)20(34)31(8-12)18(25)17(23)24/h2-3,6-8,11,15,17-18,32H,4-5,9-10H2,1H3,(H,28,29,33)/t11-,15?,18?/m0/s1.

What are the key properties of (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?

(2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 492.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,4-difluoro-3-[5-(hydroxymethyl)-6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 175468583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).