[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate

C24H31FN2O3 — CID 68723721

IUPAC[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)C2CCCNC2)c1
InChIInChI=1S/C24H31FN2O3/c1-2-17-7-3-8-18(15-17)22-20(10-4-11-21(22)25)24(29,12-6-14-30-23(26)28)19-9-5-13-27-16-19/h3-4,7-8,10-11,15,19,27,29H,2,5-6,9,12-14,16H2,1H3,(H2,26,28)
InChIKeyIRYLHZPKIAOOJH-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.12
Rot. Bonds8

About [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate

[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate (PubChem CID 68723721) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate.

Molecular Properties

Compound Name[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
PubChem CID68723721
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)C2CCCNC2)c1
InChIInChI=1S/C24H31FN2O3/c1-2-17-7-3-8-18(15-17)22-20(10-4-11-21(22)25)24(29,12-6-14-30-23(26)28)19-9-5-13-27-16-19/h3-4,7-8,10-11,15,19,27,29H,2,5-6,9,12-14,16H2,1H3,(H2,26,28)
InChIKeyIRYLHZPKIAOOJH-UHFFFAOYSA-N
XLogP4.12
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate?
The IUPAC name of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate (CID 68723721) is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate.
What is the SMILES notation for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate?
The canonical SMILES for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)C2CCCNC2)c1.
What is the InChIKey of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate?
The InChIKey is IRYLHZPKIAOOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-2-17-7-3-8-18(15-17)22-20(10-4-11-21(22)25)24(29,12-6-14-30-23(26)28)19-9-5-13-27-16-19/h3-4,7-8,10-11,15,19,27,29H,2,5-6,9,12-14,16H2,1H3,(H2,26,28).
What are the key properties of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate?
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate has a molecular weight of 414.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate is sourced from PubChem (CID 68723721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).