(1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane

C43H44F8N4O2 — CID 159723902

About (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane

(1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane (PubChem CID 159723902) has the molecular formula C43H44F8N4O2 and a molecular weight of 800.84 g/mol. Its IUPAC name is (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane.

Molecular Properties

• Compound Name: (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
• PubChem CID: 159723902
• Molecular Formula: C43H44F8N4O2
• Molecular Weight: 800.84 g/mol
• Exact Mass: 800.33
• IUPAC Name: (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
• SMILES: C.CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccc(F)cc3F)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C25H22F6N2O.C17H18F2N2O.CH4/c1-23(2)16-8-9-24(23,3)21-20(16)22(34)33(19-7-6-15(27)11-18(19)28)32(21)12-13-4-5-14(26)10-17(13)25(29,30)31;1-16(2)10-6-7-17(16,3)14-13(10)15(22)21(20-14)12-5-4-9(18)8-11(12)19;/h4-7,10-11,16H,8-9,12H2,1-3H3;4-5,8,10,20H,6-7H2,1-3H3;1H4/t16-,24+;10-,17+;/m11./s1
• InChIKey: NAJRZCVPQXAVQR-PSIPBNPUSA-N
• XLogP: 10.55
• TPSA: 64.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.84
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane?

The IUPAC name of (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane (CID 159723902) is (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane.

What is the SMILES notation for (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane?

The canonical SMILES for (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane is C.CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccc(F)cc3F)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccc(F)cc1C(F)(F)F.

What is the InChIKey of (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane?

The InChIKey is NAJRZCVPQXAVQR-PSIPBNPUSA-N. The full InChI is InChI=1S/C25H22F6N2O.C17H18F2N2O.CH4/c1-23(2)16-8-9-24(23,3)21-20(16)22(34)33(19-7-6-15(27)11-18(19)28)32(21)12-13-4-5-14(26)10-17(13)25(29,30)31;1-16(2)10-6-7-17(16,3)14-13(10)15(22)21(20-14)12-5-4-9(18)8-11(12)19;/h4-7,10-11,16H,8-9,12H2,1-3H3;4-5,8,10,20H,6-7H2,1-3H3;1H4/t16-,24+;10-,17+;/m11./s1.

What are the key properties of (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane?

(1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane has a molecular weight of 800.84 g/mol, XLogP of 10.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane is sourced from PubChem (CID 159723902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).