2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

C21H25F3N4O3 — CID 30095306

IUPAC2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCc1ccc(Cn2nccc2NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H25F3N4O3/c1-2-15-3-5-16(6-4-15)13-28-18(7-10-25-28)26-19(29)17-8-11-27(12-9-17)20(30)31-14-21(22,23)24/h3-7,10,17H,2,8-9,11-14H2,1H3,(H,26,29)
InChIKeyFGZVNBLXODCDGS-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.84
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 30095306) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID30095306
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCc1ccc(Cn2nccc2NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H25F3N4O3/c1-2-15-3-5-16(6-4-15)13-28-18(7-10-25-28)26-19(29)17-8-11-27(12-9-17)20(30)31-14-21(22,23)24/h3-7,10,17H,2,8-9,11-14H2,1H3,(H,26,29)
InChIKeyFGZVNBLXODCDGS-UHFFFAOYSA-N
XLogP3.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 30037554
ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 39991255
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563536
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 78845819
1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090658
tert-butyl 4-[[2-(2-methylpropyl)pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 60601124
N-(2-benzylpyrazol-3-yl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55631067
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 30095306) is 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is CCc1ccc(Cn2nccc2NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is FGZVNBLXODCDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-2-15-3-5-16(6-4-15)13-28-18(7-10-25-28)26-19(29)17-8-11-27(12-9-17)20(30)31-14-21(22,23)24/h3-7,10,17H,2,8-9,11-14H2,1H3,(H,26,29).
What are the key properties of 2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 3.84, 6 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-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 30095306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).