N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H27F3N4O3 — CID 42857423

About N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 42857423) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 42857423
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(CN2CCN(c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cn3)CC2)cc(OC)c1
• InChI: InChI=1S/C26H27F3N4O3/c1-35-22-12-18(13-23(15-22)36-2)17-32-8-10-33(11-9-32)24-7-6-21(16-30-24)31-25(34)19-4-3-5-20(14-19)26(27,28)29/h3-7,12-16H,8-11,17H2,1-2H3,(H,31,34)
• InChIKey: KEQAPNHAMWFLNQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 42857423) is N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1cc(CN2CCN(c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cn3)CC2)cc(OC)c1.

What is the InChIKey of N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KEQAPNHAMWFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-35-22-12-18(13-23(15-22)36-2)17-32-8-10-33(11-9-32)24-7-6-21(16-30-24)31-25(34)19-4-3-5-20(14-19)26(27,28)29/h3-7,12-16H,8-11,17H2,1-2H3,(H,31,34).

What are the key properties of N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).