3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C27H38FN5O2 — CID 175635442

IUPAC3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCCCC4CCCCC4)C(F)C3)cc21
InChIInChI=1S/C27H38FN5O2/c1-31-23-17-20(10-11-21(23)26(30-31)22-12-13-25(34)29-27(22)35)33-16-15-32(24(28)18-33)14-6-5-9-19-7-3-2-4-8-19/h10-11,17,19,22,24H,2-9,12-16,18H2,1H3,(H,29,34,35)
InChIKeySJSBPOWIKCTFQT-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.26
Rot. Bonds7

About 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 175635442) has the molecular formula C27H38FN5O2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID175635442
Molecular FormulaC27H38FN5O2
Molecular Weight483.63 g/mol
Exact Mass483.30
IUPAC Name3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCCCC4CCCCC4)C(F)C3)cc21
InChIInChI=1S/C27H38FN5O2/c1-31-23-17-20(10-11-21(23)26(30-31)22-12-13-25(34)29-27(22)35)33-16-15-32(24(28)18-33)14-6-5-9-19-7-3-2-4-8-19/h10-11,17,19,22,24H,2-9,12-16,18H2,1H3,(H,29,34,35)
InChIKeySJSBPOWIKCTFQT-UHFFFAOYSA-N
XLogP4.26
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 175635442) is 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCCCC4CCCCC4)C(F)C3)cc21.
What is the InChIKey of 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is SJSBPOWIKCTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O2/c1-31-23-17-20(10-11-21(23)26(30-31)22-12-13-25(34)29-27(22)35)33-16-15-32(24(28)18-33)14-6-5-9-19-7-3-2-4-8-19/h10-11,17,19,22,24H,2-9,12-16,18H2,1H3,(H,29,34,35).
What are the key properties of 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 483.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 175635442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).