1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

C25H39ClFN — CID 23142400

IUPAC1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCCCCN1CC=C(c2ccc(F)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C25H38FN.ClH/c1-6-7-12-27-13-10-19(11-14-27)22-9-8-21(26)15-23(22)20-16-24(2,3)18-25(4,5)17-20;/h8-10,15,20H,6-7,11-14,16-18H2,1-5H3;1H
InChIKeyPQBKNIHWAUGDAC-UHFFFAOYSA-N
MW408.05 g/mol
LogP7.46
Rot. Bonds5

About 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 23142400) has the molecular formula C25H39ClFN and a molecular weight of 408.05 g/mol. Its IUPAC name is 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID23142400
Molecular FormulaC25H39ClFN
Molecular Weight408.05 g/mol
Exact Mass407.28
IUPAC Name1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCCCCN1CC=C(c2ccc(F)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C25H38FN.ClH/c1-6-7-12-27-13-10-19(11-14-27)22-9-8-21(26)15-23(22)20-16-24(2,3)18-25(4,5)17-20;/h8-10,15,20H,6-7,11-14,16-18H2,1-5H3;1H
InChIKeyPQBKNIHWAUGDAC-UHFFFAOYSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.05
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 23142400) is 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is CCCCN1CC=C(c2ccc(F)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is PQBKNIHWAUGDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN.ClH/c1-6-7-12-27-13-10-19(11-14-27)22-9-8-21(26)15-23(22)20-16-24(2,3)18-25(4,5)17-20;/h8-10,15,20H,6-7,11-14,16-18H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 408.05 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 23142400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).