2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol

C18H12F3N3O2 — CID 147752159

IUPAC2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
SMILESOC(c1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)16(25)12-6-11(8-22-9-12)10-3-4-13-15(7-10)26-17(24-13)14-2-1-5-23-14/h1,3-9,16,25H,2H2
InChIKeyHCKIAALFEGHIGW-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.19
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol

2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol (PubChem CID 147752159) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
PubChem CID147752159
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
SMILESOC(c1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)16(25)12-6-11(8-22-9-12)10-3-4-13-15(7-10)26-17(24-13)14-2-1-5-23-14/h1,3-9,16,25H,2H2
InChIKeyHCKIAALFEGHIGW-UHFFFAOYSA-N
XLogP4.19
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol (CID 147752159) is 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol is OC(c1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The InChIKey is HCKIAALFEGHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)16(25)12-6-11(8-22-9-12)10-3-4-13-15(7-10)26-17(24-13)14-2-1-5-23-14/h1,3-9,16,25H,2H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol has a molecular weight of 359.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[2-(3H-pyrrol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 147752159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).