1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C88H96F5N9O7 — CID 158702899

About 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate

1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 158702899) has the molecular formula C88H96F5N9O7 and a molecular weight of 1486.78 g/mol. Its IUPAC name is 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 158702899
• Molecular Formula: C88H96F5N9O7
• Molecular Weight: 1486.78 g/mol
• Exact Mass: 1485.74
• IUPAC Name: 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• SMILES: CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.O=C(NCC(F)(F)F)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1
• InChI: InChI=1S/C32H40FN3O3.C32H32FN3O3.C24H24F3N3O/c1-2-39-32(38)27-21-14-15-22(19-21)28(27)34-31(37)29-26-11-7-6-8-23(18-20-12-16-24(33)17-13-20)30(26)36(35-29)25-9-4-3-5-10-25;1-39-32(38)28(20-22-16-18-25(33)19-17-22)34-31(37)29-27-15-9-8-14-26(24-12-6-3-7-13-24)30(27)36(35-29)21-23-10-4-2-5-11-23;25-24(26,27)16-28-23(31)21-20-14-8-7-13-19(18-11-5-2-6-12-18)22(20)30(29-21)15-17-9-3-1-4-10-17/h12-17,21-23,25,27-28H,2-11,18-19H2,1H3,(H,34,37);2-7,10-13,16-19,26,28H,8-9,14-15,20-21H2,1H3,(H,34,37);1-6,9-12,19H,7-8,13-16H2,(H,28,31)/t21?,22?,23?,27-,28+;26?,28-;/m01./s1
• InChIKey: IHTPEBMWZPAGDW-HXIUPQDTSA-N
• XLogP: 16.59
• TPSA: 193.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.78
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 158702899) is 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.O=C(NCC(F)(F)F)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.

What is the InChIKey of 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is IHTPEBMWZPAGDW-HXIUPQDTSA-N. The full InChI is InChI=1S/C32H40FN3O3.C32H32FN3O3.C24H24F3N3O/c1-2-39-32(38)27-21-14-15-22(19-21)28(27)34-31(37)29-26-11-7-6-8-23(18-20-12-16-24(33)17-13-20)30(26)36(35-29)25-9-4-3-5-10-25;1-39-32(38)28(20-22-16-18-25(33)19-17-22)34-31(37)29-27-15-9-8-14-26(24-12-6-3-7-13-24)30(27)36(35-29)21-23-10-4-2-5-11-23;25-24(26,27)16-28-23(31)21-20-14-8-7-13-19(18-11-5-2-6-12-18)22(20)30(29-21)15-17-9-3-1-4-10-17/h12-17,21-23,25,27-28H,2-11,18-19H2,1H3,(H,34,37);2-7,10-13,16-19,26,28H,8-9,14-15,20-21H2,1H3,(H,34,37);1-6,9-12,19H,7-8,13-16H2,(H,28,31)/t21?,22?,23?,27-,28+;26?,28-;/m01./s1.

What are the key properties of 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 1486.78 g/mol, XLogP of 16.59, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-8-phenyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2R)-2-[(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 158702899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).