N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine

C23H23F2N5O2 — CID 78815652

IUPACN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C23H23F2N5O2/c1-15-19(16(2)30(27-15)17-9-5-4-6-10-17)13-29(3)14-21-26-22(28-32-21)18-11-7-8-12-20(18)31-23(24)25/h4-12,23H,13-14H2,1-3H3
InChIKeyVFYXTKUANYIBAE-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.77
Rot. Bonds8

About N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine

N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine (PubChem CID 78815652) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine
PubChem CID78815652
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C23H23F2N5O2/c1-15-19(16(2)30(27-15)17-9-5-4-6-10-17)13-29(3)14-21-26-22(28-32-21)18-11-7-8-12-20(18)31-23(24)25/h4-12,23H,13-14H2,1-3H3
InChIKeyVFYXTKUANYIBAE-UHFFFAOYSA-N
XLogP4.77
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine?
The IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine (CID 78815652) is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine is Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(-c2ccccc2OC(F)F)no1.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine?
The InChIKey is VFYXTKUANYIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-15-19(16(2)30(27-15)17-9-5-4-6-10-17)13-29(3)14-21-26-22(28-32-21)18-11-7-8-12-20(18)31-23(24)25/h4-12,23H,13-14H2,1-3H3.
What are the key properties of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine?
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine has a molecular weight of 439.47 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 78815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).