3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C20H21F3N4O2 — CID 71557334

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NCC(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H21F3N4O2/c1-12-9-27(11-25-12)16-7-6-13(8-17(16)28-2)18-14-4-3-5-15(19(14)29-26-18)24-10-20(21,22)23/h6-9,11,15,24H,3-5,10H2,1-2H3
InChIKeyNWEFVYYZGXWFDP-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.37
Rot. Bonds5

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71557334) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71557334
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NCC(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H21F3N4O2/c1-12-9-27(11-25-12)16-7-6-13(8-17(16)28-2)18-14-4-3-5-15(19(14)29-26-18)24-10-20(21,22)23/h6-9,11,15,24H,3-5,10H2,1-2H3
InChIKeyNWEFVYYZGXWFDP-UHFFFAOYSA-N
XLogP4.37
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71557334) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3NCC(F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is NWEFVYYZGXWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12-9-27(11-25-12)16-7-6-13(8-17(16)28-2)18-14-4-3-5-15(19(14)29-26-18)24-10-20(21,22)23/h6-9,11,15,24H,3-5,10H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 406.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71557334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).