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

C27H29Cl2FN4O2 — CID 66647500

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

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (PubChem CID 66647500) has the molecular formula C27H29Cl2FN4O2 and a molecular weight of 531.46 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.

Molecular Properties

• Compound Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
• PubChem CID: 66647500
• Molecular Formula: C27H29Cl2FN4O2
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.17
• IUPAC Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
• SMILES: O=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C27H29Cl2FN4O2/c28-20-11-12-24(23(29)17-20)34-25-19(15-18-7-6-9-21(30)16-18)8-2-3-10-22(25)26(31-34)36-27(35)32-33-13-4-1-5-14-33/h6-7,9,11-12,16-17,19H,1-5,8,10,13-15H2,(H,32,35)
• InChIKey: GZYRVBDIHOIEAI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?

The IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (CID 66647500) is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.

What is the SMILES notation for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?

The canonical SMILES for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is O=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?

The InChIKey is GZYRVBDIHOIEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O2/c28-20-11-12-24(23(29)17-20)34-25-19(15-18-7-6-9-21(30)16-18)8-2-3-10-22(25)26(31-34)36-27(35)32-33-13-4-1-5-14-33/h6-7,9,11-12,16-17,19H,1-5,8,10,13-15H2,(H,32,35).

What are the key properties of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate has a molecular weight of 531.46 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is sourced from PubChem (CID 66647500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).