N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

C21H15F4N3O — CID 10386304

IUPACN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESFc1ccc(CC(Nc2nc3cc(C(F)(F)F)ccc3o2)c2ccccn2)cc1
InChIInChI=1S/C21H15F4N3O/c22-15-7-4-13(5-8-15)11-17(16-3-1-2-10-26-16)27-20-28-18-12-14(21(23,24)25)6-9-19(18)29-20/h1-10,12,17H,11H2,(H,27,28)
InChIKeyZUTORCMXOROFKD-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.78
Rot. Bonds5

About N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 10386304) has the molecular formula C21H15F4N3O and a molecular weight of 401.36 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID10386304
Molecular FormulaC21H15F4N3O
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC NameN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESFc1ccc(CC(Nc2nc3cc(C(F)(F)F)ccc3o2)c2ccccn2)cc1
InChIInChI=1S/C21H15F4N3O/c22-15-7-4-13(5-8-15)11-17(16-3-1-2-10-26-16)27-20-28-18-12-14(21(23,24)25)6-9-19(18)29-20/h1-10,12,17H,11H2,(H,27,28)
InChIKeyZUTORCMXOROFKD-UHFFFAOYSA-N
XLogP5.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 10386304) is N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is Fc1ccc(CC(Nc2nc3cc(C(F)(F)F)ccc3o2)c2ccccn2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is ZUTORCMXOROFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O/c22-15-7-4-13(5-8-15)11-17(16-3-1-2-10-26-16)27-20-28-18-12-14(21(23,24)25)6-9-19(18)29-20/h1-10,12,17H,11H2,(H,27,28).
What are the key properties of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 401.36 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10386304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).