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

C22H24F3N3O — CID 25160051

IUPAC3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
SMILESCc1[nH]nc2c(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C22H24F3N3O/c1-15-19-12-18(22(23,24)25)11-16(20(19)28-27-15)13-29-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,11-12,26H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyKVVMGTYQDWLXBL-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.73
Rot. Bonds5

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

3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole (PubChem CID 25160051) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
PubChem CID25160051
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole
SMILESCc1[nH]nc2c(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C22H24F3N3O/c1-15-19-12-18(22(23,24)25)11-16(20(19)28-27-15)13-29-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,11-12,26H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyKVVMGTYQDWLXBL-UHFFFAOYSA-N
XLogP4.73
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The IUPAC name of 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole (CID 25160051) is 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole is Cc1[nH]nc2c(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)cc12.
What is the InChIKey of 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
The InChIKey is KVVMGTYQDWLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-15-19-12-18(22(23,24)25)11-16(20(19)28-27-15)13-29-14-21(7-9-26-10-8-21)17-5-3-2-4-6-17/h2-6,11-12,26H,7-10,13-14H2,1H3,(H,27,28).
What are the key properties of 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole?
3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole has a molecular weight of 403.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 25160051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).