4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone

C31H36ClF3N6O3 — CID 159217628

IUPAC4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)CCC1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.CC(=O)N1CCC(c2cc(OC(F)(F)F)cc3[nH]ncc23)CC1
InChIInChI=1S/C16H20ClN3O.C15H16F3N3O2/c1-11(21)2-3-12-4-6-20(7-5-12)16-9-13(17)8-15-14(16)10-18-19-15;1-9(22)21-4-2-10(3-5-21)12-6-11(23-15(16,17)18)7-14-13(12)8-19-20-14/h8-10,12H,2-7H2,1H3,(H,18,19);6-8,10H,2-5H2,1H3,(H,19,20)
InChIKeyKRGWBDPZCDRUGW-UHFFFAOYSA-N
MW633.12 g/mol
LogP6.99
Rot. Bonds6

About 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone

4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 159217628) has the molecular formula C31H36ClF3N6O3 and a molecular weight of 633.12 g/mol. Its IUPAC name is 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
PubChem CID159217628
Molecular FormulaC31H36ClF3N6O3
Molecular Weight633.12 g/mol
Exact Mass632.25
IUPAC Name4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)CCC1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.CC(=O)N1CCC(c2cc(OC(F)(F)F)cc3[nH]ncc23)CC1
InChIInChI=1S/C16H20ClN3O.C15H16F3N3O2/c1-11(21)2-3-12-4-6-20(7-5-12)16-9-13(17)8-15-14(16)10-18-19-15;1-9(22)21-4-2-10(3-5-21)12-6-11(23-15(16,17)18)7-14-13(12)8-19-20-14/h8-10,12H,2-7H2,1H3,(H,18,19);6-8,10H,2-5H2,1H3,(H,19,20)
InChIKeyKRGWBDPZCDRUGW-UHFFFAOYSA-N
XLogP6.99
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(6-chloro-1H-indazol-4-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;N-[1-(6-chloro-1H-indazol-4-yl)pyrrolidin-3-yl]-N-methylacetamide;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
CID 157775402
4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;8-(6-chloro-1H-indazol-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
CID 158545799
1-(6-chloro-1H-indazol-4-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;8-(6-chloro-1H-indazol-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone
CID 160776329
8-(6-chloro-1H-indazol-4-yl)-1-methyl-1,8-diazaspiro[4.5]decan-2-one;N-[4-(6-chloro-1H-indazol-4-yl)phenyl]acetamide;N-[4-(6-chloro-1H-indazol-4-yl)phenyl]-N-methylacetamide;1-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]propan-1-one;4-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethoxy)-1H-indazole
CID 161544099
8-(6-chloro-1H-indazol-4-yl)-1-methyl-1,8-diazaspiro[4.5]decan-2-one;4-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethoxy)-1H-indazole;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperazin-1-yl]ethanone
CID 162177669

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone (CID 159217628) is 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone is CC(=O)CCC1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.CC(=O)N1CCC(c2cc(OC(F)(F)F)cc3[nH]ncc23)CC1.
What is the InChIKey of 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is KRGWBDPZCDRUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O.C15H16F3N3O2/c1-11(21)2-3-12-4-6-20(7-5-12)16-9-13(17)8-15-14(16)10-18-19-15;1-9(22)21-4-2-10(3-5-21)12-6-11(23-15(16,17)18)7-14-13(12)8-19-20-14/h8-10,12H,2-7H2,1H3,(H,18,19);6-8,10H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone?
4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 633.12 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]butan-2-one;1-[4-[6-(trifluoromethoxy)-1H-indazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159217628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).