2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C17H19ClF6N4O2 — CID 31479408

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC(F)(F)F
InChIInChI=1S/C17H19ClF6N4O2/c18-13-2-1-11(7-12(13)17(22,23)24)26-15(30)9-28-5-3-27(4-6-28)8-14(29)25-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H,25,29)(H,26,30)
InChIKeyLTQRRGZYIRXZET-UHFFFAOYSA-N
MW460.81 g/mol
LogP2.59
Rot. Bonds6

About 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 31479408) has the molecular formula C17H19ClF6N4O2 and a molecular weight of 460.81 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID31479408
Molecular FormulaC17H19ClF6N4O2
Molecular Weight460.81 g/mol
Exact Mass460.11
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC(F)(F)F
InChIInChI=1S/C17H19ClF6N4O2/c18-13-2-1-11(7-12(13)17(22,23)24)26-15(30)9-28-5-3-27(4-6-28)8-14(29)25-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H,25,29)(H,26,30)
InChIKeyLTQRRGZYIRXZET-UHFFFAOYSA-N
XLogP2.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630654
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 5066273
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3239778
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]acetamide
CID 30740117
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-oxooxolan-3-yl)piperazin-1-yl]acetamide
CID 46689409
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 30736768
2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2534435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 31479408) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCC(F)(F)F.
What is the InChIKey of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LTQRRGZYIRXZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF6N4O2/c18-13-2-1-11(7-12(13)17(22,23)24)26-15(30)9-28-5-3-27(4-6-28)8-14(29)25-10-16(19,20)21/h1-2,7H,3-6,8-10H2,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 460.81 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 31479408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).