1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

C25H28F3N3O — CID 68965005

IUPAC1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCc2nc(-c3ccc(F)cc3F)no2)CC1
InChIInChI=1S/C25H28F3N3O/c1-31(2)24(18-8-10-19(26)11-9-18)17-6-3-16(4-7-17)5-14-23-29-25(30-32-23)21-13-12-20(27)15-22(21)28/h8-13,15-17,24H,3-7,14H2,1-2H3
InChIKeyISPVTKZCLRKEEU-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.20
Rot. Bonds7

About 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 68965005) has the molecular formula C25H28F3N3O and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
PubChem CID68965005
Molecular FormulaC25H28F3N3O
Molecular Weight443.51 g/mol
Exact Mass443.22
IUPAC Name1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCc2nc(-c3ccc(F)cc3F)no2)CC1
InChIInChI=1S/C25H28F3N3O/c1-31(2)24(18-8-10-19(26)11-9-18)17-6-3-16(4-7-17)5-14-23-29-25(30-32-23)21-13-12-20(27)15-22(21)28/h8-13,15-17,24H,3-7,14H2,1-2H3
InChIKeyISPVTKZCLRKEEU-UHFFFAOYSA-N
XLogP6.20
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (CID 68965005) is 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is CN(C)C(c1ccc(F)cc1)C1CCC(CCc2nc(-c3ccc(F)cc3F)no2)CC1.
What is the InChIKey of 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The InChIKey is ISPVTKZCLRKEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O/c1-31(2)24(18-8-10-19(26)11-9-18)17-6-3-16(4-7-17)5-14-23-29-25(30-32-23)21-13-12-20(27)15-22(21)28/h8-13,15-17,24H,3-7,14H2,1-2H3.
What are the key properties of 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 443.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 68965005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).