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

C25H29ClFN3O — CID 68965783

IUPAC1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(Cc2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H29ClFN3O/c1-30(2)25(20-9-13-22(27)14-10-20)19-7-3-18(4-8-19)16-24-28-23(29-31-24)15-17-5-11-21(26)12-6-17/h5-6,9-14,18-19,25H,3-4,7-8,15-16H2,1-2H3
InChIKeyBFGYERBMVFHDMO-UHFFFAOYSA-N
MW441.98 g/mol
LogP6.10
Rot. Bonds7

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

1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 68965783) has the molecular formula C25H29ClFN3O and a molecular weight of 441.98 g/mol. Its IUPAC name is 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
PubChem CID68965783
Molecular FormulaC25H29ClFN3O
Molecular Weight441.98 g/mol
Exact Mass441.20
IUPAC Name1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(Cc2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H29ClFN3O/c1-30(2)25(20-9-13-22(27)14-10-20)19-7-3-18(4-8-19)16-24-28-23(29-31-24)15-17-5-11-21(26)12-6-17/h5-6,9-14,18-19,25H,3-4,7-8,15-16H2,1-2H3
InChIKeyBFGYERBMVFHDMO-UHFFFAOYSA-N
XLogP6.10
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (CID 68965783) is 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is CN(C)C(c1ccc(F)cc1)C1CCC(Cc2nc(Cc3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
The InChIKey is BFGYERBMVFHDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O/c1-30(2)25(20-9-13-22(27)14-10-20)19-7-3-18(4-8-19)16-24-28-23(29-31-24)15-17-5-11-21(26)12-6-17/h5-6,9-14,18-19,25H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?
1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 441.98 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 68965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).