[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

C28H43FN2O — CID 20647514

IUPAC[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)c(CNCCCC)c1
InChIInChI=1S/C28H43FN2O/c1-7-9-11-12-23-26(24(18-32)28(20(5)6)31-27(23)19(3)4)21-13-14-25(29)22(16-21)17-30-15-10-8-2/h13-14,16,19-20,30,32H,7-12,15,17-18H2,1-6H3
InChIKeyIURIFTVENGBXQO-UHFFFAOYSA-N
MW442.66 g/mol
LogP7.25
Rot. Bonds13

About [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (PubChem CID 20647514) has the molecular formula C28H43FN2O and a molecular weight of 442.66 g/mol. Its IUPAC name is [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
PubChem CID20647514
Molecular FormulaC28H43FN2O
Molecular Weight442.66 g/mol
Exact Mass442.34
IUPAC Name[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)c(CNCCCC)c1
InChIInChI=1S/C28H43FN2O/c1-7-9-11-12-23-26(24(18-32)28(20(5)6)31-27(23)19(3)4)21-13-14-25(29)22(16-21)17-30-15-10-8-2/h13-14,16,19-20,30,32H,7-12,15,17-18H2,1-6H3
InChIKeyIURIFTVENGBXQO-UHFFFAOYSA-N
XLogP7.25
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The IUPAC name of [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (CID 20647514) is [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The canonical SMILES for [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)c(CNCCCC)c1.
What is the InChIKey of [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The InChIKey is IURIFTVENGBXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN2O/c1-7-9-11-12-23-26(24(18-32)28(20(5)6)31-27(23)19(3)4)21-13-14-25(29)22(16-21)17-30-15-10-8-2/h13-14,16,19-20,30,32H,7-12,15,17-18H2,1-6H3.
What are the key properties of [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
[4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol has a molecular weight of 442.66 g/mol, XLogP of 7.25, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylaminomethyl)-4-fluorophenyl]-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 20647514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).