N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide

C23H27F6N7O2 — CID 122336625

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 122336625) has the molecular formula C23H27F6N7O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
• PubChem CID: 122336625
• Molecular Formula: C23H27F6N7O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
• InChI: InChI=1S/C23H27F6N7O2/c24-22(25,26)16-13-17(23(27,28)29)15-18(14-16)30-21(38)36-9-7-35(8-10-36)20-2-1-19(31-32-20)34-5-3-33(4-6-34)11-12-37/h1-2,13-15,37H,3-12H2,(H,30,38)
• InChIKey: VMAAFYYBVKGIAM-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide (CID 122336625) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

The InChIKey is VMAAFYYBVKGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N7O2/c24-22(25,26)16-13-17(23(27,28)29)15-18(14-16)30-21(38)36-9-7-35(8-10-36)20-2-1-19(31-32-20)34-5-3-33(4-6-34)11-12-37/h1-2,13-15,37H,3-12H2,(H,30,38).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122336625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).