1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

C27H22F3N3O — CID 15979158

IUPAC1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESCN(C)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C27H22F3N3O/c1-32(2)25-15-13-23(21-10-6-7-11-22(21)25)26(34,27(28,29)30)19-12-14-24-18(16-19)17-31-33(24)20-8-4-3-5-9-20/h3-17,34H,1-2H3
InChIKeyWSNSIHBWAZVTGJ-UHFFFAOYSA-N
MW461.49 g/mol
LogP6.04
Rot. Bonds4

About 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15979158) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15979158
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESCN(C)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C27H22F3N3O/c1-32(2)25-15-13-23(21-10-6-7-11-22(21)25)26(34,27(28,29)30)19-12-14-24-18(16-19)17-31-33(24)20-8-4-3-5-9-20/h3-17,34H,1-2H3
InChIKeyWSNSIHBWAZVTGJ-UHFFFAOYSA-N
XLogP6.04
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (CID 15979158) is 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is CN(C)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is WSNSIHBWAZVTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O/c1-32(2)25-15-13-23(21-10-6-7-11-22(21)25)26(34,27(28,29)30)19-12-14-24-18(16-19)17-31-33(24)20-8-4-3-5-9-20/h3-17,34H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 461.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15979158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).