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

C26H20F3N3O — CID 15979157

IUPAC2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol
SMILESCNc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H20F3N3O/c1-30-23-13-12-22(20-9-5-6-10-21(20)23)25(33,26(27,28)29)18-11-14-24-17(15-18)16-31-32(24)19-7-3-2-4-8-19/h2-16,30,33H,1H3
InChIKeySMSKNLBCHHWJTC-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.02
Rot. Bonds4

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

2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15979157) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15979157
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol
SMILESCNc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H20F3N3O/c1-30-23-13-12-22(20-9-5-6-10-21(20)23)25(33,26(27,28)29)18-11-14-24-17(15-18)16-31-32(24)19-7-3-2-4-8-19/h2-16,30,33H,1H3
InChIKeySMSKNLBCHHWJTC-UHFFFAOYSA-N
XLogP6.02
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol (CID 15979157) is 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol is CNc1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is SMSKNLBCHHWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c1-30-23-13-12-22(20-9-5-6-10-21(20)23)25(33,26(27,28)29)18-11-14-24-17(15-18)16-31-32(24)19-7-3-2-4-8-19/h2-16,30,33H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 447.46 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(methylamino)naphthalen-1-yl]-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15979157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).