2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate

C21H27F3N4O4 — CID 32695486

IUPAC2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(CN1CCN(C(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1)Nc1ccccc1
InChIInChI=1S/C21H27F3N4O4/c22-21(23,24)15-32-20(31)28-8-6-16(7-9-28)19(30)27-12-10-26(11-13-27)14-18(29)25-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,25,29)
InChIKeyGPWZGPXJXYPLKI-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.18
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 32695486) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID32695486
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(CN1CCN(C(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1)Nc1ccccc1
InChIInChI=1S/C21H27F3N4O4/c22-21(23,24)15-32-20(31)28-8-6-16(7-9-28)19(30)27-12-10-26(11-13-27)14-18(29)25-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,25,29)
InChIKeyGPWZGPXJXYPLKI-UHFFFAOYSA-N
XLogP2.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-tert-butylcyclohexanecarbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31149812
2-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-N-phenylacetamide;dihydrochloride
CID 119840839
N-phenyl-2-[4-[4-(2,2,2-trifluoroethoxymethyl)benzoyl]piperazin-1-yl]acetamide
CID 31349892
N-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119840821
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
2,2,2-trifluoroethyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 65173779
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 120797578
2-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022433
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
2,2,2-trifluoroethyl 4-(3,3-diphenylpropylcarbamoyl)piperidine-1-carboxylate
CID 46680385

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate (CID 32695486) is 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate is O=C(CN1CCN(C(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1)Nc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GPWZGPXJXYPLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c22-21(23,24)15-32-20(31)28-8-6-16(7-9-28)19(30)27-12-10-26(11-13-27)14-18(29)25-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,25,29).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 32695486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).