4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C33H32FN5O3 — CID 159746502

About 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 159746502) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 159746502
• Molecular Formula: C33H32FN5O3
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(O[C@H]2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)C[C@@H]2F)cc1
• InChI: InChI=1S/C33H32FN5O3/c1-36-27-7-9-28(10-8-27)42-32-14-17-39(22-29(32)34)33(41)26-6-11-30(37-20-26)31(40)18-23-12-15-38(16-13-23)21-25-4-2-24(19-35)3-5-25/h2-11,20,23,29,32H,12-18,21-22H2/t29-,32-/m0/s1
• InChIKey: NDCHOQRCGVLTNP-NYDCQLBNSA-N
• XLogP: 5.62
• TPSA: 90.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 159746502) is 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is [C-]#[N+]c1ccc(O[C@H]2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)C[C@@H]2F)cc1.

What is the InChIKey of 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is NDCHOQRCGVLTNP-NYDCQLBNSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-36-27-7-9-28(10-8-27)42-32-14-17-39(22-29(32)34)33(41)26-6-11-30(37-20-26)31(40)18-23-12-15-38(16-13-23)21-25-4-2-24(19-35)3-5-25/h2-11,20,23,29,32H,12-18,21-22H2/t29-,32-/m0/s1.

What are the key properties of 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 565.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159746502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).