N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

C26H30FN3O3S — CID 27397127

About N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (PubChem CID 27397127) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
• PubChem CID: 27397127
• Molecular Formula: C26H30FN3O3S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.20
• IUPAC Name: N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1OC
• InChI: InChI=1S/C26H30FN3O3S/c1-18(28-26(31)21-6-4-7-22(32-2)25(21)33-3)24(23-8-5-17-34-23)30-15-13-29(14-16-30)20-11-9-19(27)10-12-20/h4-12,17-18,24H,13-16H2,1-3H3,(H,28,31)/t18-,24-/m1/s1
• InChIKey: NKCZTMVWIMXERM-HOYKHHGWSA-N
• XLogP: 4.59
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?

The IUPAC name of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (CID 27397127) is N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.

What is the SMILES notation for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?

The canonical SMILES for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1OC.

What is the InChIKey of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?

The InChIKey is NKCZTMVWIMXERM-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-18(28-26(31)21-6-4-7-22(32-2)25(21)33-3)24(23-8-5-17-34-23)30-15-13-29(14-16-30)20-11-9-19(27)10-12-20/h4-12,17-18,24H,13-16H2,1-3H3,(H,28,31)/t18-,24-/m1/s1.

What are the key properties of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?

N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 483.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 27397127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).