4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide

C27H29F3N4O4 — CID 42857329

About 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide

4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 42857329) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 42857329
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
• SMILES: COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)CC2)c(OC)c1OC
• InChI: InChI=1S/C27H29F3N4O4/c1-36-22-10-6-19(24(37-2)25(22)38-3)17-33-12-14-34(15-13-33)23-11-9-21(16-31-23)32-26(35)18-4-7-20(8-5-18)27(28,29)30/h4-11,16H,12-15,17H2,1-3H3,(H,32,35)
• InChIKey: BXIKFMGXYDHHHQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide (CID 42857329) is 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide is COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)CC2)c(OC)c1OC.

What is the InChIKey of 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is BXIKFMGXYDHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-36-22-10-6-19(24(37-2)25(22)38-3)17-33-12-14-34(15-13-33)23-11-9-21(16-31-23)32-26(35)18-4-7-20(8-5-18)27(28,29)30/h4-11,16H,12-15,17H2,1-3H3,(H,32,35).

What are the key properties of 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?

4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 530.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).