N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

C20H18ClF2N3O2 — CID 78899478

IUPACN-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESFC(F)Oc1ccccc1-c1noc(CN(Cc2ccc(Cl)cc2)C2CC2)n1
InChIInChI=1S/C20H18ClF2N3O2/c21-14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-19(25-28-18)16-3-1-2-4-17(16)27-20(22)23/h1-8,15,20H,9-12H2
InChIKeyINBPGJYGGJPEAZ-UHFFFAOYSA-N
MW405.83 g/mol
LogP5.16
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (PubChem CID 78899478) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
PubChem CID78899478
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESFC(F)Oc1ccccc1-c1noc(CN(Cc2ccc(Cl)cc2)C2CC2)n1
InChIInChI=1S/C20H18ClF2N3O2/c21-14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-19(25-28-18)16-3-1-2-4-17(16)27-20(22)23/h1-8,15,20H,9-12H2
InChIKeyINBPGJYGGJPEAZ-UHFFFAOYSA-N
XLogP5.16
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (CID 78899478) is N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is FC(F)Oc1ccccc1-c1noc(CN(Cc2ccc(Cl)cc2)C2CC2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is INBPGJYGGJPEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c21-14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-19(25-28-18)16-3-1-2-4-17(16)27-20(22)23/h1-8,15,20H,9-12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 405.83 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 78899478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).