N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide

C23H23F6N3O2 — CID 11958395

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OCC
InChIInChI=1S/C23H23F6N3O2/c1-3-5-8-32-21(34-4-2)18-7-6-15(11-19(18)31-32)20(33)30-13-14-9-16(22(24,25)26)12-17(10-14)23(27,28)29/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,30,33)
InChIKeyGQJHADIGMJTJRL-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.20
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide (PubChem CID 11958395) has the molecular formula C23H23F6N3O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
PubChem CID11958395
Molecular FormulaC23H23F6N3O2
Molecular Weight487.44 g/mol
Exact Mass487.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OCC
InChIInChI=1S/C23H23F6N3O2/c1-3-5-8-32-21(34-4-2)18-7-6-15(11-19(18)31-32)20(33)30-13-14-9-16(22(24,25)26)12-17(10-14)23(27,28)29/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,30,33)
InChIKeyGQJHADIGMJTJRL-UHFFFAOYSA-N
XLogP6.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide (CID 11958395) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide is CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OCC.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide?
The InChIKey is GQJHADIGMJTJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O2/c1-3-5-8-32-21(34-4-2)18-7-6-15(11-19(18)31-32)20(33)30-13-14-9-16(22(24,25)26)12-17(10-14)23(27,28)29/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,30,33).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide has a molecular weight of 487.44 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide is sourced from PubChem (CID 11958395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).