2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone

C48H56F8N6O8 — CID 170758791

About 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone

2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone (PubChem CID 170758791) has the molecular formula C48H56F8N6O8 and a molecular weight of 996.99 g/mol. Its IUPAC name is 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
• PubChem CID: 170758791
• Molecular Formula: C48H56F8N6O8
• Molecular Weight: 996.99 g/mol
• Exact Mass: 996.40
• IUPAC Name: 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
• SMILES: CC(CC(=O)N1CCC(c2cc(F)c(C(=O)O)c(F)c2)CC1)OCC12CCC(CC1)OC2.NC=O.O=C(c1cnn(Cc2ccc(C(F)(F)F)cc2)c1)N1CCC2(C1)CN(C(=O)C1(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C24H31F2NO5.C23H22F6N4O2.CH3NO/c1-15(31-13-24-6-2-18(3-7-24)32-14-24)10-21(28)27-8-4-16(5-9-27)17-11-19(25)22(23(29)30)20(26)12-17;24-22(25,26)17-3-1-15(2-4-17)10-33-11-16(9-30-33)18(34)31-8-7-20(12-31)13-32(14-20)19(35)21(5-6-21)23(27,28)29;2-1-3/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,29,30);1-4,9,11H,5-8,10,12-14H2;1H,(H2,2,3)
• InChIKey: YWOJYZSMRFXBNH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 177.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.99
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?

The IUPAC name of 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone (CID 170758791) is 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone.

What is the SMILES notation for 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?

The canonical SMILES for 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone is CC(CC(=O)N1CCC(c2cc(F)c(C(=O)O)c(F)c2)CC1)OCC12CCC(CC1)OC2.NC=O.O=C(c1cnn(Cc2ccc(C(F)(F)F)cc2)c1)N1CCC2(C1)CN(C(=O)C1(C(F)(F)F)CC1)C2.

What is the InChIKey of 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?

The InChIKey is YWOJYZSMRFXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO5.C23H22F6N4O2.CH3NO/c1-15(31-13-24-6-2-18(3-7-24)32-14-24)10-21(28)27-8-4-16(5-9-27)17-11-19(25)22(23(29)30)20(26)12-17;24-22(25,26)17-3-1-15(2-4-17)10-33-11-16(9-30-33)18(34)31-8-7-20(12-31)13-32(14-20)19(35)21(5-6-21)23(27,28)29;2-1-3/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,29,30);1-4,9,11H,5-8,10,12-14H2;1H,(H2,2,3).

What are the key properties of 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone?

2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone has a molecular weight of 996.99 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 170758791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).