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

C34H34F2N4O4 — CID 58073501

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

2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073501) has the molecular formula C34H34F2N4O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073501
• Molecular Formula: C34H34F2N4O4
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-fluoro-4-[[(3S)-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(Cc5ccc(C#N)c(F)c5)C[C@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C34H34F2N4O4/c1-44-28-7-4-23(5-8-28)33(42)24-11-14-40(15-12-24)34(43)31-9-6-27(19-38-31)32(41)17-25-10-13-39(21-30(25)36)20-22-2-3-26(18-37)29(35)16-22/h2-9,16,19,24-25,30H,10-15,17,20-21H2,1H3/t25?,30-/m1/s1
• InChIKey: YFKMLHXBYCIXEA-BRUPJXTFSA-N
• XLogP: 5.27
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073501) is 2-fluoro-4-[[(3S)-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 2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[[(3S)-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(Cc5ccc(C#N)c(F)c5)C[C@H]4F)cn3)CC2)cc1.

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

The InChIKey is YFKMLHXBYCIXEA-BRUPJXTFSA-N. The full InChI is InChI=1S/C34H34F2N4O4/c1-44-28-7-4-23(5-8-28)33(42)24-11-14-40(15-12-24)34(43)31-9-6-27(19-38-31)32(41)17-25-10-13-39(21-30(25)36)20-22-2-3-26(18-37)29(35)16-22/h2-9,16,19,24-25,30H,10-15,17,20-21H2,1H3/t25?,30-/m1/s1.

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

2-fluoro-4-[[(3S)-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 600.67 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[(3S)-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 58073501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).