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

C32H25F6N3O3S — CID 87239242

IUPAC3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3nn(Cc4c(F)cc(F)cc4F)c4c(C(F)(F)F)cccc34)c2)cc1)N1CCCCC1
InChIInChI=1S/C32H25F6N3O3S/c33-21-17-28(34)26(29(35)18-21)19-41-31-25(8-5-9-27(31)32(36,37)38)30(39-41)20-6-4-7-23(16-20)44-22-10-12-24(13-11-22)45(42,43)40-14-2-1-3-15-40/h4-13,16-18H,1-3,14-15,19H2
InChIKeyGYMXQMHQZMXJJI-UHFFFAOYSA-N
MW645.63 g/mol
LogP8.15
Rot. Bonds7

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

3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 87239242) has the molecular formula C32H25F6N3O3S and a molecular weight of 645.63 g/mol. Its IUPAC name is 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID87239242
Molecular FormulaC32H25F6N3O3S
Molecular Weight645.63 g/mol
Exact Mass645.15
IUPAC Name3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESO=S(=O)(c1ccc(Oc2cccc(-c3nn(Cc4c(F)cc(F)cc4F)c4c(C(F)(F)F)cccc34)c2)cc1)N1CCCCC1
InChIInChI=1S/C32H25F6N3O3S/c33-21-17-28(34)26(29(35)18-21)19-41-31-25(8-5-9-27(31)32(36,37)38)30(39-41)20-6-4-7-23(16-20)44-22-10-12-24(13-11-22)45(42,43)40-14-2-1-3-15-40/h4-13,16-18H,1-3,14-15,19H2
InChIKeyGYMXQMHQZMXJJI-UHFFFAOYSA-N
XLogP8.15
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole with MolForge

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Related Compounds

N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide
CID 87587360
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline
CID 68876274
1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
CID 99771193
1-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68546883
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 25101384
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 45374722
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole (CID 87239242) is 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole is O=S(=O)(c1ccc(Oc2cccc(-c3nn(Cc4c(F)cc(F)cc4F)c4c(C(F)(F)F)cccc34)c2)cc1)N1CCCCC1.
What is the InChIKey of 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is GYMXQMHQZMXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F6N3O3S/c33-21-17-28(34)26(29(35)18-21)19-41-31-25(8-5-9-27(31)32(36,37)38)30(39-41)20-6-4-7-23(16-20)44-22-10-12-24(13-11-22)45(42,43)40-14-2-1-3-15-40/h4-13,16-18H,1-3,14-15,19H2.
What are the key properties of 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole?
3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 645.63 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 87239242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).