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

C31H45FN4O3 — CID 45176062

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

N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide (PubChem CID 45176062) has the molecular formula C31H45FN4O3 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• PubChem CID: 45176062
• Molecular Formula: C31H45FN4O3
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.35
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• SMILES: COc1ccc(CNC(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1OC
• InChI: InChI=1S/C31H45FN4O3/c1-23(2)21-34-14-13-27(35-15-17-36(18-16-35)28-8-6-5-7-26(28)32)25(22-34)10-12-31(37)33-20-24-9-11-29(38-3)30(19-24)39-4/h5-9,11,19,23,25,27H,10,12-18,20-22H2,1-4H3,(H,33,37)/t25-,27+/m0/s1
• InChIKey: VSMZHLYQTZXPCW-AHKZPQOWSA-N
• XLogP: 4.41
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide (CID 45176062) is N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide is COc1ccc(CNC(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1OC.

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

The InChIKey is VSMZHLYQTZXPCW-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H45FN4O3/c1-23(2)21-34-14-13-27(35-15-17-36(18-16-35)28-8-6-5-7-26(28)32)25(22-34)10-12-31(37)33-20-24-9-11-29(38-3)30(19-24)39-4/h5-9,11,19,23,25,27H,10,12-18,20-22H2,1-4H3,(H,33,37)/t25-,27+/m0/s1.

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

N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide has a molecular weight of 540.72 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 45176062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).