3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide

C33H42FN5O3 — CID 118756858

About 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide

3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 118756858) has the molecular formula C33H42FN5O3 and a molecular weight of 575.73 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 118756858
• Molecular Formula: C33H42FN5O3
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.33
• IUPAC Name: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: COc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)NCc3ccncc3)C2)c1OC
• InChI: InChI=1S/C33H42FN5O3/c1-41-31-9-5-6-27(33(31)42-2)24-37-17-14-29(38-18-20-39(21-19-38)30-8-4-3-7-28(30)34)26(23-37)10-11-32(40)36-22-25-12-15-35-16-13-25/h3-9,12-13,15-16,26,29H,10-11,14,17-24H2,1-2H3,(H,36,40)/t26-,29+/m0/s1
• InChIKey: KYIKMJHNGGNWFN-LITSAYRRSA-N
• XLogP: 4.35
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 118756858) is 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide is COc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)NCc3ccncc3)C2)c1OC.

What is the InChIKey of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is KYIKMJHNGGNWFN-LITSAYRRSA-N. The full InChI is InChI=1S/C33H42FN5O3/c1-41-31-9-5-6-27(33(31)42-2)24-37-17-14-29(38-18-20-39(21-19-38)30-8-4-3-7-28(30)34)26(23-37)10-11-32(40)36-22-25-12-15-35-16-13-25/h3-9,12-13,15-16,26,29H,10-11,14,17-24H2,1-2H3,(H,36,40)/t26-,29+/m0/s1.

What are the key properties of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide?

3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 575.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 118756858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).