N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

C29H28F6N6O3 — CID 155770155

About N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide

N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 155770155) has the molecular formula C29H28F6N6O3 and a molecular weight of 622.57 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 155770155
• Molecular Formula: C29H28F6N6O3
• Molecular Weight: 622.57 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H28F6N6O3/c1-18(42)40-10-12-41(13-11-40)22-4-2-19(14-21(22)28(30,31)32)15-37-26(43)27(8-9-27)23-6-7-25(39-38-23)44-17-20-3-5-24(36-16-20)29(33,34)35/h2-7,14,16H,8-13,15,17H2,1H3,(H,37,43)
• InChIKey: QEZFNHPJLFYIFS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 155770155) is N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is CC(=O)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is QEZFNHPJLFYIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N6O3/c1-18(42)40-10-12-41(13-11-40)22-4-2-19(14-21(22)28(30,31)32)15-37-26(43)27(8-9-27)23-6-7-25(39-38-23)44-17-20-3-5-24(36-16-20)29(33,34)35/h2-7,14,16H,8-13,15,17H2,1H3,(H,37,43).

What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide?

N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 622.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155770155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).