(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone

C20H17ClF3N3O3S — CID 126617168

IUPAC(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc2n[nH]c(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C20H17ClF3N3O3S/c21-15-4-1-13(2-5-15)19(28)14-3-6-17-16(11-14)18(26-25-17)12-7-9-27(10-8-12)31(29,30)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyWVNLPODYGXWNDX-UHFFFAOYSA-N
MW471.89 g/mol
LogP4.48
Rot. Bonds4

About (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone

(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone (PubChem CID 126617168) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone
PubChem CID126617168
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc2n[nH]c(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C20H17ClF3N3O3S/c21-15-4-1-13(2-5-15)19(28)14-3-6-17-16(11-14)18(26-25-17)12-7-9-27(10-8-12)31(29,30)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyWVNLPODYGXWNDX-UHFFFAOYSA-N
XLogP4.48
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone (CID 126617168) is (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone is O=C(c1ccc(Cl)cc1)c1ccc2n[nH]c(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1.
What is the InChIKey of (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone?
The InChIKey is WVNLPODYGXWNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c21-15-4-1-13(2-5-15)19(28)14-3-6-17-16(11-14)18(26-25-17)12-7-9-27(10-8-12)31(29,30)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,26).
What are the key properties of (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone?
(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone has a molecular weight of 471.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 126617168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).