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

C26H28ClF3N4O3 — CID 71581931

IUPAC2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C26H28ClF3N4O3/c1-17-21(24(35)31-10-13-37-16-26(28,29)30)6-7-23-22(17)15-34(32-23)14-18-8-11-33(12-9-18)25(36)19-2-4-20(27)5-3-19/h2-7,15,18H,8-14,16H2,1H3,(H,31,35)
InChIKeyRUZRUHHOVKILDQ-UHFFFAOYSA-N
MW536.98 g/mol
LogP4.86
Rot. Bonds8

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

2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide (PubChem CID 71581931) has the molecular formula C26H28ClF3N4O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
PubChem CID71581931
Molecular FormulaC26H28ClF3N4O3
Molecular Weight536.98 g/mol
Exact Mass536.18
IUPAC Name2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C26H28ClF3N4O3/c1-17-21(24(35)31-10-13-37-16-26(28,29)30)6-7-23-22(17)15-34(32-23)14-18-8-11-33(12-9-18)25(36)19-2-4-20(27)5-3-19/h2-7,15,18H,8-14,16H2,1H3,(H,31,35)
InChIKeyRUZRUHHOVKILDQ-UHFFFAOYSA-N
XLogP4.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 54.86
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-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide (CID 71581931) is 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide is Cc1c(C(=O)NCCOCC(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-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?
The InChIKey is RUZRUHHOVKILDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O3/c1-17-21(24(35)31-10-13-37-16-26(28,29)30)6-7-23-22(17)15-34(32-23)14-18-8-11-33(12-9-18)25(36)19-2-4-20(27)5-3-19/h2-7,15,18H,8-14,16H2,1H3,(H,31,35).
What are the key properties of 2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide?
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide has a molecular weight of 536.98 g/mol, XLogP of 4.86, 8 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-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide is sourced from PubChem (CID 71581931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).