1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone

C27H35ClFN5O3 — CID 166573039

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 166573039) has the molecular formula C27H35ClFN5O3 and a molecular weight of 532.06 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
• PubChem CID: 166573039
• Molecular Formula: C27H35ClFN5O3
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
• SMILES: Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCC(O)(CF)CC3)c3c2CCCC3)CC1
• InChI: InChI=1S/C27H35ClFN5O3/c1-19-21(28)6-4-8-22(19)31-13-15-32(16-14-31)24(35)17-34-23-7-3-2-5-20(23)25(30-34)26(36)33-11-9-27(37,18-29)10-12-33/h4,6,8,37H,2-3,5,7,9-18H2,1H3
• InChIKey: OGEPJGRDJOYJQF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone?

The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 166573039) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone is Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCC(O)(CF)CC3)c3c2CCCC3)CC1.

What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone?

The InChIKey is OGEPJGRDJOYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O3/c1-19-21(28)6-4-8-22(19)31-13-15-32(16-14-31)24(35)17-34-23-7-3-2-5-20(23)25(30-34)26(36)33-11-9-27(37,18-29)10-12-33/h4,6,8,37H,2-3,5,7,9-18H2,1H3.

What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone?

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 532.06 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 166573039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).