8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C88H90Cl2F7N13O4 — CID 160930098

About 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 160930098) has the molecular formula C88H90Cl2F7N13O4 and a molecular weight of 1597.67 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 160930098
• Molecular Formula: C88H90Cl2F7N13O4
• Molecular Weight: 1597.67 g/mol
• Exact Mass: 1595.65
• IUPAC Name: 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
• InChI: InChI=1S/C30H36FN3O.C29H27ClF3N5O2.C29H27ClF3N5O/c1-21(23-12-4-2-5-13-23)32-30(35)28-27-18-9-8-14-24(19-22-11-10-15-25(31)20-22)29(27)34(33-28)26-16-6-3-7-17-26;30-21-11-6-7-18(16-21)15-20-10-4-5-12-22-25(27(40)35-23(17-39)19-8-2-1-3-9-19)37-38(26(20)22)28-34-14-13-24(36-28)29(31,32)33;1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2,4-5,10-13,15,20-21,24,26H,3,6-9,14,16-19H2,1H3,(H,32,35);1-3,6-9,11,13-14,16,20,23,39H,4-5,10,12,15,17H2,(H,35,40);2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t21-,24?;20?,23-;18-,21?/m101/s1
• InChIKey: STDOEDCAYLXSEN-WEBHFQDCSA-N
• XLogP: 19.80
• TPSA: 212.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.67
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 160930098) is 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1.C[C@@H](NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.

What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is STDOEDCAYLXSEN-WEBHFQDCSA-N. The full InChI is InChI=1S/C30H36FN3O.C29H27ClF3N5O2.C29H27ClF3N5O/c1-21(23-12-4-2-5-13-23)32-30(35)28-27-18-9-8-14-24(19-22-11-10-15-25(31)20-22)29(27)34(33-28)26-16-6-3-7-17-26;30-21-11-6-7-18(16-21)15-20-10-4-5-12-22-25(27(40)35-23(17-39)19-8-2-1-3-9-19)37-38(26(20)22)28-34-14-13-24(36-28)29(31,32)33;1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2,4-5,10-13,15,20-21,24,26H,3,6-9,14,16-19H2,1H3,(H,32,35);1-3,6-9,11,13-14,16,20,23,39H,4-5,10,12,15,17H2,(H,35,40);2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t21-,24?;20?,23-;18-,21?/m101/s1.

What are the key properties of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 1597.67 g/mol, XLogP of 19.80, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 160930098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).