N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C18H20F3N3O3 — CID 645081

IUPACN-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1
InChIInChI=1S/C18H20F3N3O3/c1-26-11-7-8-13(15(9-11)27-2)22-16(25)10-24-14-6-4-3-5-12(14)17(23-24)18(19,20)21/h7-9H,3-6,10H2,1-2H3,(H,22,25)
InChIKeyBMSRNAPJWXLPIL-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.44
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 645081) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID645081
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1
InChIInChI=1S/C18H20F3N3O3/c1-26-11-7-8-13(15(9-11)27-2)22-16(25)10-24-14-6-4-3-5-12(14)17(23-24)18(19,20)21/h7-9H,3-6,10H2,1-2H3,(H,22,25)
InChIKeyBMSRNAPJWXLPIL-UHFFFAOYSA-N
XLogP3.44
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 645081) is N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is BMSRNAPJWXLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-26-11-7-8-13(15(9-11)27-2)22-16(25)10-24-14-6-4-3-5-12(14)17(23-24)18(19,20)21/h7-9H,3-6,10H2,1-2H3,(H,22,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 383.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 645081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).