2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate

C18H21ClF3N3O4 — CID 18132716

IUPAC2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3N3O4/c1-24(10-15(26)23-14-4-2-13(19)3-5-14)16(27)12-6-8-25(9-7-12)17(28)29-11-18(20,21)22/h2-5,12H,6-11H2,1H3,(H,23,26)
InChIKeyFSMNZTRPOWYOHI-UHFFFAOYSA-N
MW435.83 g/mol
LogP3.15
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 18132716) has the molecular formula C18H21ClF3N3O4 and a molecular weight of 435.83 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID18132716
Molecular FormulaC18H21ClF3N3O4
Molecular Weight435.83 g/mol
Exact Mass435.12
IUPAC Name2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3N3O4/c1-24(10-15(26)23-14-4-2-13(19)3-5-14)16(27)12-6-8-25(9-7-12)17(28)29-11-18(20,21)22/h2-5,12H,6-11H2,1H3,(H,23,26)
InChIKeyFSMNZTRPOWYOHI-UHFFFAOYSA-N
XLogP3.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
N-(2-anilino-2-oxoethyl)-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 46822995
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 38008538
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719168
trans-(1R,2R)-N-[2-(4-chloroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 9417409
4-N-[2-(4-methoxyanilino)-2-oxoethyl]-4-N-methyl-1-N-phenylpiperidine-1,4-dicarboxamide
CID 9438322
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55720056
2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 32695486
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681317
N-(2-anilino-2-oxoethyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46418466

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate (CID 18132716) is 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is FSMNZTRPOWYOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O4/c1-24(10-15(26)23-14-4-2-13(19)3-5-14)16(27)12-6-8-25(9-7-12)17(28)29-11-18(20,21)22/h2-5,12H,6-11H2,1H3,(H,23,26).
What are the key properties of 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 435.83 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 18132716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).