(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol

C26H23F4N3O2 — CID 143689424

IUPAC(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
SMILES[H]/N=C/c1cc(C(O)(c2cn(C[C@@H](C)O)c3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O2/c1-16(34)14-33-15-22(21-4-2-3-5-24(21)33)25(35,26(28,29)30)18-6-11-23(17(12-18)13-31)32-20-9-7-19(27)8-10-20/h2-13,15-16,31-32,34-35H,14H2,1H3/b31-13+/t16-,25?/m1/s1
InChIKeyPYQXZYBZIKIZRB-FBXRHVJISA-N
MW485.48 g/mol
LogP5.70
Rot. Bonds7

About (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol

(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol (PubChem CID 143689424) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
PubChem CID143689424
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
SMILES[H]/N=C/c1cc(C(O)(c2cn(C[C@@H](C)O)c3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O2/c1-16(34)14-33-15-22(21-4-2-3-5-24(21)33)25(35,26(28,29)30)18-6-11-23(17(12-18)13-31)32-20-9-7-19(27)8-10-20/h2-13,15-16,31-32,34-35H,14H2,1H3/b31-13+/t16-,25?/m1/s1
InChIKeyPYQXZYBZIKIZRB-FBXRHVJISA-N
XLogP5.70
TPSA81.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol (CID 143689424) is (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol is [H]/N=C/c1cc(C(O)(c2cn(C[C@@H](C)O)c3ccccc23)C(F)(F)F)ccc1Nc1ccc(F)cc1.
What is the InChIKey of (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol?
The InChIKey is PYQXZYBZIKIZRB-FBXRHVJISA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-16(34)14-33-15-22(21-4-2-3-5-24(21)33)25(35,26(28,29)30)18-6-11-23(17(12-18)13-31)32-20-9-7-19(27)8-10-20/h2-13,15-16,31-32,34-35H,14H2,1H3/b31-13+/t16-,25?/m1/s1.
What are the key properties of (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol?
(2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol has a molecular weight of 485.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-1-hydroxyethyl]indol-1-yl]propan-2-ol is sourced from PubChem (CID 143689424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).