N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H20F3N3O4 — CID 155438046

IUPACN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N3O4/c1-31-17-9-16-18(32-21(28-16)13-7-5-12(11-29)6-8-13)10-15(17)27-20(30)14-3-2-4-19(26-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H,27,30)
InChIKeyGBNBXZLVCCWUPU-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.98
Rot. Bonds5

About N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155438046) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155438046
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC NameN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N3O4/c1-31-17-9-16-18(32-21(28-16)13-7-5-12(11-29)6-8-13)10-15(17)27-20(30)14-3-2-4-19(26-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H,27,30)
InChIKeyGBNBXZLVCCWUPU-UHFFFAOYSA-N
XLogP4.98
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155438046) is N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GBNBXZLVCCWUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-31-17-9-16-18(32-21(28-16)13-7-5-12(11-29)6-8-13)10-15(17)27-20(30)14-3-2-4-19(26-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H,27,30).
What are the key properties of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155438046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).