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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Related Compounds

1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980493
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980497
ethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 143372133
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-[1-(4-methylphenyl)indazol-5-yl]ethanol
CID 141157758
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980495
1-[3-[(1R)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
CID 24961290
ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
CID 15980812
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
CID 24962381
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 59437236
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol
CID 24962380
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrol-3-yl)ethanol
CID 141205017

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).