1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

C20H22F4N4O — CID 1129699

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F4N4O/c21-14-5-7-15(8-6-14)26-9-11-27(12-10-26)18(29)13-28-17-4-2-1-3-16(17)19(25-28)20(22,23)24/h5-8H,1-4,9-13H2
InChIKeyDWXIUKKXPMQUEF-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 1129699) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID1129699
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F4N4O/c21-14-5-7-15(8-6-14)26-9-11-27(12-10-26)18(29)13-28-17-4-2-1-3-16(17)19(25-28)20(22,23)24/h5-8H,1-4,9-13H2
InChIKeyDWXIUKKXPMQUEF-UHFFFAOYSA-N
XLogP3.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 1223613
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 21071114
1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
CID 19527754
N,1-dimethyl-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]piperazine-2-carboxamide
CID 110086565
N-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
CID 58267587
2-[4-chloro-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 154541129
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267402
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
CID 21071008
2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 70974292
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-one
CID 91927501
2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 25015613

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 1129699) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is DWXIUKKXPMQUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O/c21-14-5-7-15(8-6-14)26-9-11-27(12-10-26)18(29)13-28-17-4-2-1-3-16(17)19(25-28)20(22,23)24/h5-8H,1-4,9-13H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 410.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 1129699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).