[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate

C28H29Cl2FN4O2 — CID 68532425

IUPAC[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C28H29Cl2FN4O2/c29-21-11-14-25(24(30)18-21)35-26-20(17-19-9-12-22(31)13-10-19)7-3-1-4-8-23(26)27(32-35)37-28(36)33-34-15-5-2-6-16-34/h9-14,17-18H,1-8,15-16H2,(H,33,36)/b20-17+
InChIKeyFILBJEHITONGJH-LVZFUZTISA-N
MW543.47 g/mol
LogP7.46
Rot. Bonds4

About [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate

[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (PubChem CID 68532425) has the molecular formula C28H29Cl2FN4O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
PubChem CID68532425
Molecular FormulaC28H29Cl2FN4O2
Molecular Weight543.47 g/mol
Exact Mass542.17
IUPAC Name[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C28H29Cl2FN4O2/c29-21-11-14-25(24(30)18-21)35-26-20(17-19-9-12-22(31)13-10-19)7-3-1-4-8-23(26)27(32-35)37-28(36)33-34-15-5-2-6-16-34/h9-14,17-18H,1-8,15-16H2,(H,33,36)/b20-17+
InChIKeyFILBJEHITONGJH-LVZFUZTISA-N
XLogP7.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 66647542
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
CID 66647498
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate
CID 68531130
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
CID 73126568
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
CID 67391152
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614764
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11685644
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate
CID 66647688

Frequently Asked Questions

What is the IUPAC name of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The IUPAC name of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (CID 68532425) is [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.
What is the SMILES notation for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The canonical SMILES for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is O=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The InChIKey is FILBJEHITONGJH-LVZFUZTISA-N. The full InChI is InChI=1S/C28H29Cl2FN4O2/c29-21-11-14-25(24(30)18-21)35-26-20(17-19-9-12-22(31)13-10-19)7-3-1-4-8-23(26)27(32-35)37-28(36)33-34-15-5-2-6-16-34/h9-14,17-18H,1-8,15-16H2,(H,33,36)/b20-17+.
What are the key properties of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate has a molecular weight of 543.47 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is sourced from PubChem (CID 68532425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).