7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole

C22H23F4N3O — CID 25159787

IUPAC7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole
SMILESCn1cc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCNCC3)c2n1
InChIInChI=1S/C22H23F4N3O/c1-29-12-15-10-18(22(24,25)26)11-16(20(15)28-29)13-30-14-21(6-8-27-9-7-21)17-2-4-19(23)5-3-17/h2-5,10-12,27H,6-9,13-14H2,1H3
InChIKeyNJKXKMUBCMBGHD-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.57
Rot. Bonds5

About 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole

7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole (PubChem CID 25159787) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole.

Molecular Properties

Compound Name7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole
PubChem CID25159787
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole
SMILESCn1cc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCNCC3)c2n1
InChIInChI=1S/C22H23F4N3O/c1-29-12-15-10-18(22(24,25)26)11-16(20(15)28-29)13-30-14-21(6-8-27-9-7-21)17-2-4-19(23)5-3-17/h2-5,10-12,27H,6-9,13-14H2,1H3
InChIKeyNJKXKMUBCMBGHD-UHFFFAOYSA-N
XLogP4.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole?
The IUPAC name of 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole (CID 25159787) is 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole.
What is the SMILES notation for 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole?
The canonical SMILES for 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole is Cn1cc2cc(C(F)(F)F)cc(COCC3(c4ccc(F)cc4)CCNCC3)c2n1.
What is the InChIKey of 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole?
The InChIKey is NJKXKMUBCMBGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-29-12-15-10-18(22(24,25)26)11-16(20(15)28-29)13-30-14-21(6-8-27-9-7-21)17-2-4-19(23)5-3-17/h2-5,10-12,27H,6-9,13-14H2,1H3.
What are the key properties of 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole?
7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole has a molecular weight of 421.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluorophenyl)piperidin-4-yl]methoxymethyl]-2-methyl-5-(trifluoromethyl)indazole is sourced from PubChem (CID 25159787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).