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

C23H22FN3O — CID 10022345

IUPACN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCC(C)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C23H22FN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27)
InChIKeyJGVDYGJTXAOWBF-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.88
Rot. Bonds6

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

N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (PubChem CID 10022345) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
PubChem CID10022345
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC NameN-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCC(C)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C23H22FN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27)
InChIKeyJGVDYGJTXAOWBF-UHFFFAOYSA-N
XLogP5.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.88
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-propan-2-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (CID 10022345) is N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine is CC(C)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The InChIKey is JGVDYGJTXAOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-15(2)17-8-11-22-21(14-17)27-23(28-22)26-20(19-5-3-4-12-25-19)13-16-6-9-18(24)10-7-16/h3-12,14-15,20H,13H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine has a molecular weight of 375.45 g/mol, XLogP of 5.88, 6 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-propan-2-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10022345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).