3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole

C23H26F3N3O — CID 25160052

IUPAC3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole
SMILESCc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C23H26F3N3O/c1-15-19-12-18(23(24,25)26)13-20(21(19)29-28-15)16(2)30-14-22(8-10-27-11-9-22)17-6-4-3-5-7-17/h3-7,12-13,16,27H,8-11,14H2,1-2H3,(H,28,29)
InChIKeyHJISFLSGXNYUDP-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.29
Rot. Bonds5

About 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole

3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole (PubChem CID 25160052) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole
PubChem CID25160052
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole
SMILESCc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C23H26F3N3O/c1-15-19-12-18(23(24,25)26)13-20(21(19)29-28-15)16(2)30-14-22(8-10-27-11-9-22)17-6-4-3-5-7-17/h3-7,12-13,16,27H,8-11,14H2,1-2H3,(H,28,29)
InChIKeyHJISFLSGXNYUDP-UHFFFAOYSA-N
XLogP5.29
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole?
The IUPAC name of 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole (CID 25160052) is 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole is Cc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12.
What is the InChIKey of 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole?
The InChIKey is HJISFLSGXNYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-15-19-12-18(23(24,25)26)13-20(21(19)29-28-15)16(2)30-14-22(8-10-27-11-9-22)17-6-4-3-5-7-17/h3-7,12-13,16,27H,8-11,14H2,1-2H3,(H,28,29).
What are the key properties of 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole?
3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole has a molecular weight of 417.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 25160052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).