1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C86H96Cl4F3N11O6 — CID 157072850

About 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 157072850) has the molecular formula C86H96Cl4F3N11O6 and a molecular weight of 1578.59 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 157072850
• Molecular Formula: C86H96Cl4F3N11O6
• Molecular Weight: 1578.59 g/mol
• Exact Mass: 1575.63
• IUPAC Name: 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1ccc(F)cc1.O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C32H38FN3O4.2C27H29Cl2FN4O/c1-40-32(39)28(20-22-13-17-26(37)18-14-22)34-31(38)29-27-10-6-5-7-23(19-21-11-15-24(33)16-12-21)30(27)36(35-29)25-8-3-2-4-9-25;28-20-11-12-24(23(29)17-20)34-26-19(15-18-7-6-9-21(30)16-18)8-2-3-10-22(26)25(31-34)27(35)32-33-13-4-1-5-14-33;28-20-10-13-24(23(29)17-20)34-26-19(16-18-8-11-21(30)12-9-18)6-2-3-7-22(26)25(31-34)27(35)32-33-14-4-1-5-15-33/h11-18,23,25,28,37H,2-10,19-20H2,1H3,(H,34,38);6-7,9,11-12,16-17,19H,1-5,8,10,13-15H2,(H,32,35);8-13,17,19H,1-7,14-16H2,(H,32,35)/t23?,28-;;/m1../s1
• InChIKey: ACQDKWUQJXKOPZ-MNFRKQRESA-N
• XLogP: 18.80
• TPSA: 193.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.59
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 157072850) is 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1ccc(F)cc1.O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1ccc(F)cc1.O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is ACQDKWUQJXKOPZ-MNFRKQRESA-N. The full InChI is InChI=1S/C32H38FN3O4.2C27H29Cl2FN4O/c1-40-32(39)28(20-22-13-17-26(37)18-14-22)34-31(38)29-27-10-6-5-7-23(19-21-11-15-24(33)16-12-21)30(27)36(35-29)25-8-3-2-4-9-25;28-20-11-12-24(23(29)17-20)34-26-19(15-18-7-6-9-21(30)16-18)8-2-3-10-22(26)25(31-34)27(35)32-33-13-4-1-5-14-33;28-20-10-13-24(23(29)17-20)34-26-19(16-18-8-11-21(30)12-9-18)6-2-3-7-22(26)25(31-34)27(35)32-33-14-4-1-5-15-33/h11-18,23,25,28,37H,2-10,19-20H2,1H3,(H,34,38);6-7,9,11-12,16-17,19H,1-5,8,10,13-15H2,(H,32,35);8-13,17,19H,1-7,14-16H2,(H,32,35)/t23?,28-;;/m1../s1.

What are the key properties of 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1578.59 g/mol, XLogP of 18.80, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-N-piperidin-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;methyl (2R)-2-[[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 157072850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).