N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine

C20H14F3N3O3 — CID 139409732

IUPACN-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIInChI=1S/C20H14F3N3O3/c21-20(22,23)28-15-6-1-4-13(10-15)12-27-16-7-2-8-17-18(16)19(26-29-17)25-14-5-3-9-24-11-14/h1-11H,12H2,(H,25,26)
InChIKeyGBMRLJMNEAKBSM-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.44
Rot. Bonds6

About N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine

N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine (PubChem CID 139409732) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
PubChem CID139409732
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC NameN-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIInChI=1S/C20H14F3N3O3/c21-20(22,23)28-15-6-1-4-13(10-15)12-27-16-7-2-8-17-18(16)19(26-29-17)25-14-5-3-9-24-11-14/h1-11H,12H2,(H,25,26)
InChIKeyGBMRLJMNEAKBSM-UHFFFAOYSA-N
XLogP5.44
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The IUPAC name of N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine (CID 139409732) is N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The canonical SMILES for N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine is FC(F)(F)Oc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1.
What is the InChIKey of N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The InChIKey is GBMRLJMNEAKBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c21-20(22,23)28-15-6-1-4-13(10-15)12-27-16-7-2-8-17-18(16)19(26-29-17)25-14-5-3-9-24-11-14/h1-11H,12H2,(H,25,26).
What are the key properties of N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine has a molecular weight of 401.34 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-4-[[3-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 139409732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).