N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline

C22H20F3N3O3 — CID 143152363

IUPACN-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline
SMILESO=[N+]([O-])c1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)o2)ccc1NC1CCCCC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)16-9-6-14(7-10-16)20-13-26-21(31-20)15-8-11-18(19(12-15)28(29)30)27-17-4-2-1-3-5-17/h6-13,17,27H,1-5H2
InChIKeyAIEATFKXOPAZBW-UHFFFAOYSA-N
MW431.41 g/mol
LogP6.68
Rot. Bonds5

About N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline

N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline (PubChem CID 143152363) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound NameN-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline
PubChem CID143152363
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline
SMILESO=[N+]([O-])c1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)o2)ccc1NC1CCCCC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)16-9-6-14(7-10-16)20-13-26-21(31-20)15-8-11-18(19(12-15)28(29)30)27-17-4-2-1-3-5-17/h6-13,17,27H,1-5H2
InChIKeyAIEATFKXOPAZBW-UHFFFAOYSA-N
XLogP6.68
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-cyclohexyl-2-nitro-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263710
5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102265146
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline?
The IUPAC name of N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline (CID 143152363) is N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline?
The canonical SMILES for N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline is O=[N+]([O-])c1cc(-c2ncc(-c3ccc(C(F)(F)F)cc3)o2)ccc1NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline?
The InChIKey is AIEATFKXOPAZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)16-9-6-14(7-10-16)20-13-26-21(31-20)15-8-11-18(19(12-15)28(29)30)27-17-4-2-1-3-5-17/h6-13,17,27H,1-5H2.
What are the key properties of N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline?
N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline has a molecular weight of 431.41 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 143152363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).