3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole

C28H28F3N3O — CID 174544358

IUPAC3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole
SMILESCOC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3C)cc2)CC1
InChIInChI=1S/C28H28F3N3O/c1-19-6-3-4-7-21(19)18-34-27(24-8-5-9-25(26(24)32-34)28(29,30)31)20-10-12-22(13-11-20)33-16-14-23(35-2)15-17-33/h3-13,23H,14-18H2,1-2H3
InChIKeyZYYMVMMWHKZEBL-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.69
Rot. Bonds5

About 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole

3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 174544358) has the molecular formula C28H28F3N3O and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole
PubChem CID174544358
Molecular FormulaC28H28F3N3O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole
SMILESCOC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3C)cc2)CC1
InChIInChI=1S/C28H28F3N3O/c1-19-6-3-4-7-21(19)18-34-27(24-8-5-9-25(26(24)32-34)28(29,30)31)20-10-12-22(13-11-20)33-16-14-23(35-2)15-17-33/h3-13,23H,14-18H2,1-2H3
InChIKeyZYYMVMMWHKZEBL-UHFFFAOYSA-N
XLogP6.69
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-4-yl]methanol
CID 67021027
ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate
CID 11599068
[1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]methanol
CID 68816287
3-(4-chlorophenyl)-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021290
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
[1-[3-[2-[(3,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-4-yl]methanol
CID 67021036
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
CID 67021311
3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
CID 67023535
3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021514
2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
CID 67021463
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 151243420
2-[(2,4-dimethylphenyl)methyl]-3-pyridin-2-yl-7-(trifluoromethyl)indazole
CID 67021265

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole (CID 174544358) is 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole is COC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3C)cc2)CC1.
What is the InChIKey of 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is ZYYMVMMWHKZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O/c1-19-6-3-4-7-21(19)18-34-27(24-8-5-9-25(26(24)32-34)28(29,30)31)20-10-12-22(13-11-20)33-16-14-23(35-2)15-17-33/h3-13,23H,14-18H2,1-2H3.
What are the key properties of 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole?
3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 479.55 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 174544358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).