[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol

C27H41FN2O — CID 20647534

IUPAC[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCC(C)c1nc(C(C)C)c(CCCCCCCN(C)C)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C27H41FN2O/c1-19(2)26-23(12-10-8-7-9-11-17-30(5)6)25(21-13-15-22(28)16-14-21)24(18-31)27(29-26)20(3)4/h13-16,19-20,31H,7-12,17-18H2,1-6H3
InChIKeyFGOQGLBSEMEOAP-UHFFFAOYSA-N
MW428.64 g/mol
LogP6.68
Rot. Bonds12

About [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol

[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol (PubChem CID 20647534) has the molecular formula C27H41FN2O and a molecular weight of 428.64 g/mol. Its IUPAC name is [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
PubChem CID20647534
Molecular FormulaC27H41FN2O
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCC(C)c1nc(C(C)C)c(CCCCCCCN(C)C)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C27H41FN2O/c1-19(2)26-23(12-10-8-7-9-11-17-30(5)6)25(21-13-15-22(28)16-14-21)24(18-31)27(29-26)20(3)4/h13-16,19-20,31H,7-12,17-18H2,1-6H3
InChIKeyFGOQGLBSEMEOAP-UHFFFAOYSA-N
XLogP6.68
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The IUPAC name of [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol (CID 20647534) is [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol.
What is the SMILES notation for [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The canonical SMILES for [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol is CC(C)c1nc(C(C)C)c(CCCCCCCN(C)C)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The InChIKey is FGOQGLBSEMEOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-19(2)26-23(12-10-8-7-9-11-17-30(5)6)25(21-13-15-22(28)16-14-21)24(18-31)27(29-26)20(3)4/h13-16,19-20,31H,7-12,17-18H2,1-6H3.
What are the key properties of [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
[5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol has a molecular weight of 428.64 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(dimethylamino)heptyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 20647534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).