2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide

C25H26ClF3N4O3 — CID 86290899

IUPAC2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C25H26ClF3N4O3/c1-16-20(23(34)30-10-13-36-25(27,28)29)6-7-22-21(16)15-33(31-22)14-17-8-11-32(12-9-17)24(35)18-2-4-19(26)5-3-18/h2-7,15,17H,8-14H2,1H3,(H,30,34)
InChIKeyQASBOOLNYXSVFO-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.82
Rot. Bonds7

About 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide

2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide (PubChem CID 86290899) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
PubChem CID86290899
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C25H26ClF3N4O3/c1-16-20(23(34)30-10-13-36-25(27,28)29)6-7-22-21(16)15-33(31-22)14-17-8-11-32(12-9-17)24(35)18-2-4-19(26)5-3-18/h2-7,15,17H,8-14H2,1H3,(H,30,34)
InChIKeyQASBOOLNYXSVFO-UHFFFAOYSA-N
XLogP4.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide (CID 86290899) is 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide is Cc1c(C(=O)NCCOC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
The InChIKey is QASBOOLNYXSVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c1-16-20(23(34)30-10-13-36-25(27,28)29)6-7-22-21(16)15-33(31-22)14-17-8-11-32(12-9-17)24(35)18-2-4-19(26)5-3-18/h2-7,15,17H,8-14H2,1H3,(H,30,34).
What are the key properties of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide?
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide has a molecular weight of 522.96 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide is sourced from PubChem (CID 86290899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).