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

C18H19ClF3N3O3 — CID 1129710

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)cc1Cl
InChIInChI=1S/C18H19ClF3N3O3/c1-27-14-8-12(15(28-2)7-11(14)19)23-16(26)9-25-13-6-4-3-5-10(13)17(24-25)18(20,21)22/h7-8H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyIBPGOFYLWXDMDO-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.09
Rot. Bonds5

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 1129710) has the molecular formula C18H19ClF3N3O3 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID1129710
Molecular FormulaC18H19ClF3N3O3
Molecular Weight417.82 g/mol
Exact Mass417.11
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)cc1Cl
InChIInChI=1S/C18H19ClF3N3O3/c1-27-14-8-12(15(28-2)7-11(14)19)23-16(26)9-25-13-6-4-3-5-10(13)17(24-25)18(20,21)22/h7-8H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyIBPGOFYLWXDMDO-UHFFFAOYSA-N
XLogP4.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 1129710) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is IBPGOFYLWXDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O3/c1-27-14-8-12(15(28-2)7-11(14)19)23-16(26)9-25-13-6-4-3-5-10(13)17(24-25)18(20,21)22/h7-8H,3-6,9H2,1-2H3,(H,23,26).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 417.82 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 1129710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).