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

C23H22F3N3O — CID 1129719

IUPACN-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)22-19-13-7-8-14-20(19)29(27-22)16-21(30)28(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyPPXWLCMUBREJMT-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.01
Rot. Bonds5

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

N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 1129719) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID1129719
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC NameN-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)22-19-13-7-8-14-20(19)29(27-22)16-21(30)28(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyPPXWLCMUBREJMT-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 1129719) is N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is PPXWLCMUBREJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)22-19-13-7-8-14-20(19)29(27-22)16-21(30)28(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2.
What are the key properties of N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 1129719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).