3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C34H35FN4O4 — CID 158124699

About 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 158124699) has the molecular formula C34H35FN4O4 and a molecular weight of 582.68 g/mol. Its IUPAC name is 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 158124699
• Molecular Formula: C34H35FN4O4
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cccc(C#N)c5)C[C@@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C34H35FN4O4/c1-43-29-8-5-25(6-9-29)33(41)26-12-15-39(16-13-26)34(42)31-10-7-28(20-37-31)32(40)18-27-11-14-38(22-30(27)35)21-24-4-2-3-23(17-24)19-36/h2-10,17,20,26-27,30H,11-16,18,21-22H2,1H3/t27?,30-/m0/s1
• InChIKey: FSAGUNJTODQVGW-MILIPEGGSA-N
• XLogP: 5.13
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 158124699) is 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5cccc(C#N)c5)C[C@@H]4F)cn3)CC2)cc1.

What is the InChIKey of 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is FSAGUNJTODQVGW-MILIPEGGSA-N. The full InChI is InChI=1S/C34H35FN4O4/c1-43-29-8-5-25(6-9-29)33(41)26-12-15-39(16-13-26)34(42)31-10-7-28(20-37-31)32(40)18-27-11-14-38(22-30(27)35)21-24-4-2-3-23(17-24)19-36/h2-10,17,20,26-27,30H,11-16,18,21-22H2,1H3/t27?,30-/m0/s1.

What are the key properties of 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 582.68 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158124699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).