3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

C26H21F6N3 — CID 141159780

IUPAC3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(N3CCCCC3)c2)c(F)c1
InChIInChI=1S/C26H21F6N3/c27-17-13-22(28)20(23(29)14-17)15-35-25(19-8-5-9-21(24(19)33-35)26(30,31)32)16-6-4-7-18(12-16)34-10-2-1-3-11-34/h4-9,12-14H,1-3,10-11,15H2
InChIKeyCDGPDKNLJCBOFG-UHFFFAOYSA-N
MW489.46 g/mol
LogP7.18
Rot. Bonds4

About 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 141159780) has the molecular formula C26H21F6N3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID141159780
Molecular FormulaC26H21F6N3
Molecular Weight489.46 g/mol
Exact Mass489.16
IUPAC Name3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(N3CCCCC3)c2)c(F)c1
InChIInChI=1S/C26H21F6N3/c27-17-13-22(28)20(23(29)14-17)15-35-25(19-8-5-9-21(24(19)33-35)26(30,31)32)16-6-4-7-18(12-16)34-10-2-1-3-11-34/h4-9,12-14H,1-3,10-11,15H2
InChIKeyCDGPDKNLJCBOFG-UHFFFAOYSA-N
XLogP7.18
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (CID 141159780) is 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(N3CCCCC3)c2)c(F)c1.
What is the InChIKey of 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is CDGPDKNLJCBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3/c27-17-13-22(28)20(23(29)14-17)15-35-25(19-8-5-9-21(24(19)33-35)26(30,31)32)16-6-4-7-18(12-16)34-10-2-1-3-11-34/h4-9,12-14H,1-3,10-11,15H2.
What are the key properties of 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 489.46 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperidin-1-ylphenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 141159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).