2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C36H42FN3O5 — CID 58073404

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

2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 58073404) has the molecular formula C36H42FN3O5 and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 58073404
• Molecular Formula: C36H42FN3O5
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.31
• IUPAC Name: 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(C)C)cc5)C[C@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C36H42FN3O5/c1-24(2)45-31-9-4-25(5-10-31)22-39-17-14-28(32(37)23-39)20-34(41)29-8-13-33(38-21-29)36(43)40-18-15-27(16-19-40)35(42)26-6-11-30(44-3)12-7-26/h4-13,21,24,27-28,32H,14-20,22-23H2,1-3H3/t28?,32-/m1/s1
• InChIKey: FYZSIMQDHXBNJU-VCHQGTEKSA-N
• XLogP: 6.05
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 58073404) is 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(C)C)cc5)C[C@H]4F)cn3)CC2)cc1.

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

The InChIKey is FYZSIMQDHXBNJU-VCHQGTEKSA-N. The full InChI is InChI=1S/C36H42FN3O5/c1-24(2)45-31-9-4-25(5-10-31)22-39-17-14-28(32(37)23-39)20-34(41)29-8-13-33(38-21-29)36(43)40-18-15-27(16-19-40)35(42)26-6-11-30(44-3)12-7-26/h4-13,21,24,27-28,32H,14-20,22-23H2,1-3H3/t28?,32-/m1/s1.

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

2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 615.75 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58073404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).