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

C26H16F3N3O — CID 15979280

IUPAC4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H16F3N3O/c27-26(28,29)25(33,23-12-10-17(15-30)21-8-4-5-9-22(21)23)19-11-13-24-18(14-19)16-31-32(24)20-6-2-1-3-7-20/h1-14,16,33H
InChIKeyRLAKWQDNVXVPDW-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.85
Rot. Bonds3

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

4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile (PubChem CID 15979280) has the molecular formula C26H16F3N3O and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile
PubChem CID15979280
Molecular FormulaC26H16F3N3O
Molecular Weight443.43 g/mol
Exact Mass443.12
IUPAC Name4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H16F3N3O/c27-26(28,29)25(33,23-12-10-17(15-30)21-8-4-5-9-22(21)23)19-11-13-24-18(14-19)16-31-32(24)20-6-2-1-3-7-20/h1-14,16,33H
InChIKeyRLAKWQDNVXVPDW-UHFFFAOYSA-N
XLogP5.85
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
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-carbonitrile?
The IUPAC name of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile (CID 15979280) is 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile is N#Cc1ccc(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-carbonitrile?
The InChIKey is RLAKWQDNVXVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3O/c27-26(28,29)25(33,23-12-10-17(15-30)21-8-4-5-9-22(21)23)19-11-13-24-18(14-19)16-31-32(24)20-6-2-1-3-7-20/h1-14,16,33H.
What are the key properties of 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile?
4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carbonitrile has a molecular weight of 443.43 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 15979280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).