N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline

C22H21F3N4O4 — CID 25255875

IUPACN-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C22H21F3N4O4/c1-28(15-7-3-2-4-8-15)17-12-11-14(13-18(17)29(30)31)21-26-20(27-33-21)16-9-5-6-10-19(16)32-22(23,24)25/h5-6,9-13,15H,2-4,7-8H2,1H3
InChIKeyLAZNMSASCLSSDH-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.98
Rot. Bonds6

About N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline

N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 25255875) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID25255875
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C22H21F3N4O4/c1-28(15-7-3-2-4-8-15)17-12-11-14(13-18(17)29(30)31)21-26-20(27-33-21)16-9-5-6-10-19(16)32-22(23,24)25/h5-6,9-13,15H,2-4,7-8H2,1H3
InChIKeyLAZNMSASCLSSDH-UHFFFAOYSA-N
XLogP5.98
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline (CID 25255875) is N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline is CN(c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LAZNMSASCLSSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-28(15-7-3-2-4-8-15)17-12-11-14(13-18(17)29(30)31)21-26-20(27-33-21)16-9-5-6-10-19(16)32-22(23,24)25/h5-6,9-13,15H,2-4,7-8H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 462.43 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 25255875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).