2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide

C25H30FN3O2 — CID 91219551

IUPAC2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C25H30FN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,17-18,31H,2-5,12-14,16H2,1H3,(H,27,30)
InChIKeyLNAOHKISZFFZIH-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.53
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide

2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91219551) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
PubChem CID91219551
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C25H30FN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,17-18,31H,2-5,12-14,16H2,1H3,(H,27,30)
InChIKeyLNAOHKISZFFZIH-UHFFFAOYSA-N
XLogP4.53
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
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 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91219551) is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The InChIKey is LNAOHKISZFFZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,17-18,31H,2-5,12-14,16H2,1H3,(H,27,30).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91219551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).