4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide

C26H18F3N3O2 — CID 15979281

IUPAC4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide
SMILESNC(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H18F3N3O2/c27-26(28,29)25(34,22-12-11-21(24(30)33)19-8-4-5-9-20(19)22)17-10-13-23-16(14-17)15-31-32(23)18-6-2-1-3-7-18/h1-15,34H,(H2,30,33)
InChIKeyBFIITWVUMZWYII-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.08
Rot. Bonds4

About 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide

4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide (PubChem CID 15979281) has the molecular formula C26H18F3N3O2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide
PubChem CID15979281
Molecular FormulaC26H18F3N3O2
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Name4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide
SMILESNC(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H18F3N3O2/c27-26(28,29)25(34,22-12-11-21(24(30)33)19-8-4-5-9-20(19)22)17-10-13-23-16(14-17)15-31-32(23)18-6-2-1-3-7-18/h1-15,34H,(H2,30,33)
InChIKeyBFIITWVUMZWYII-UHFFFAOYSA-N
XLogP5.08
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide (CID 15979281) is 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide is NC(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide?
The InChIKey is BFIITWVUMZWYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2/c27-26(28,29)25(34,22-12-11-21(24(30)33)19-8-4-5-9-20(19)22)17-10-13-23-16(14-17)15-31-32(23)18-6-2-1-3-7-18/h1-15,34H,(H2,30,33).
What are the key properties of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide?
4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 15979281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).