4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide

C29H29F6N3O3 — CID 123487258

About 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide

4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide (PubChem CID 123487258) has the molecular formula C29H29F6N3O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
• PubChem CID: 123487258
• Molecular Formula: C29H29F6N3O3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
• SMILES: CCC(NC(=O)c1nn(CC2(c3cccc(C(F)(F)F)c3)CCCC2)cc(OCc2ccccc2)c1=O)C(F)(F)F
• InChI: InChI=1S/C29H29F6N3O3/c1-2-23(29(33,34)35)36-26(40)24-25(39)22(41-17-19-9-4-3-5-10-19)16-38(37-24)18-27(13-6-7-14-27)20-11-8-12-21(15-20)28(30,31)32/h3-5,8-12,15-16,23H,2,6-7,13-14,17-18H2,1H3,(H,36,40)
• InChIKey: SGIGHZHOAMEGIG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The IUPAC name of 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide (CID 123487258) is 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide is CCC(NC(=O)c1nn(CC2(c3cccc(C(F)(F)F)c3)CCCC2)cc(OCc2ccccc2)c1=O)C(F)(F)F.

What is the InChIKey of 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

The InChIKey is SGIGHZHOAMEGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3/c1-2-23(29(33,34)35)36-26(40)24-25(39)22(41-17-19-9-4-3-5-10-19)16-38(37-24)18-27(13-6-7-14-27)20-11-8-12-21(15-20)28(30,31)32/h3-5,8-12,15-16,23H,2,6-7,13-14,17-18H2,1H3,(H,36,40).

What are the key properties of 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide?

4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 123487258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).