1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine

C26H32FN3O — CID 68959928

IUPAC1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine
SMILESCc1ccc(-c2noc(CCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)n2)cc1
InChIInChI=1S/C26H32FN3O/c1-18-4-9-22(10-5-18)26-28-24(31-29-26)17-8-19-6-11-20(12-7-19)25(30(2)3)21-13-15-23(27)16-14-21/h4-5,9-10,13-16,19-20,25H,6-8,11-12,17H2,1-3H3
InChIKeyPQJNNBIXFPVARV-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.23
Rot. Bonds7

About 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine

1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine (PubChem CID 68959928) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine
PubChem CID68959928
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine
SMILESCc1ccc(-c2noc(CCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)n2)cc1
InChIInChI=1S/C26H32FN3O/c1-18-4-9-22(10-5-18)26-28-24(31-29-26)17-8-19-6-11-20(12-7-19)25(30(2)3)21-13-15-23(27)16-14-21/h4-5,9-10,13-16,19-20,25H,6-8,11-12,17H2,1-3H3
InChIKeyPQJNNBIXFPVARV-UHFFFAOYSA-N
XLogP6.23
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine (CID 68959928) is 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine is Cc1ccc(-c2noc(CCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine?
The InChIKey is PQJNNBIXFPVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-18-4-9-22(10-5-18)26-28-24(31-29-26)17-8-19-6-11-20(12-7-19)25(30(2)3)21-13-15-23(27)16-14-21/h4-5,9-10,13-16,19-20,25H,6-8,11-12,17H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine?
1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine has a molecular weight of 421.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N,N-dimethyl-1-[4-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]methanamine is sourced from PubChem (CID 68959928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).