2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone

C25H26F3N3O2 — CID 58578330

IUPAC2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone
SMILESCC(C)n1cc2cc(CC(=O)C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C25H26F3N3O2/c1-16(2)31-15-19-13-17(7-8-22(19)29-31)14-23(32)18-9-11-30(12-10-18)24(33)20-5-3-4-6-21(20)25(26,27)28/h3-8,13,15-16,18H,9-12,14H2,1-2H3
InChIKeyRCMLZVCPTSTUKR-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.30
Rot. Bonds5

About 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone

2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone (PubChem CID 58578330) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone
PubChem CID58578330
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone
SMILESCC(C)n1cc2cc(CC(=O)C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C25H26F3N3O2/c1-16(2)31-15-19-13-17(7-8-22(19)29-31)14-23(32)18-9-11-30(12-10-18)24(33)20-5-3-4-6-21(20)25(26,27)28/h3-8,13,15-16,18H,9-12,14H2,1-2H3
InChIKeyRCMLZVCPTSTUKR-UHFFFAOYSA-N
XLogP5.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thj 2201
CID 91864533
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CID 165437862
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
N-(3,4-difluorophenyl)-1-methylindazole-5-carboxamide
CID 77844720
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CID 165430631
N-Ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45271025
c-Niraparib
CID 124081212
(R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide
CID 46226062
2-(4-((N,1-dimethylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226350
2-(4-((1-methylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226352
2-(4-((methylamino)methyl)-3-(trifluoromethyl)phenyl)-2H-indazole-7-carboxamide
CID 46226354

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone (CID 58578330) is 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone is CC(C)n1cc2cc(CC(=O)C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1.
What is the InChIKey of 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone?
The InChIKey is RCMLZVCPTSTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-16(2)31-15-19-13-17(7-8-22(19)29-31)14-23(32)18-9-11-30(12-10-18)24(33)20-5-3-4-6-21(20)25(26,27)28/h3-8,13,15-16,18H,9-12,14H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone?
2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylindazol-5-yl)-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58578330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).