ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate

C12H16F3N5O3 — CID 43061350

IUPACethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N5O3/c1-2-23-11(22)20-5-3-7(4-6-20)8(21)16-10-17-9(18-19-10)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,21)
InChIKeyPLPQVEIVVWSQFC-UHFFFAOYSA-N
MW335.29 g/mol
LogP1.63
Rot. Bonds3

About ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate

ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 43061350) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID43061350
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC Nameethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N5O3/c1-2-23-11(22)20-5-3-7(4-6-20)8(21)16-10-17-9(18-19-10)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,21)
InChIKeyPLPQVEIVVWSQFC-UHFFFAOYSA-N
XLogP1.63
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 43051664
1-(2-methylpropanoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 33504436
1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 45913967
(3S)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963890
(3R)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963892
1-N,1-N-dimethyl-4-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxamide
CID 60499613
1-(2,2,2-trifluoroethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 60499779
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 119263997
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 119263998
4-(methoxymethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 120616712
4-(methoxymethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 120616713
[1-(difluoromethyl)cyclopropyl]-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methanone
CID 132300186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 43061350) is ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is PLPQVEIVVWSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-2-23-11(22)20-5-3-7(4-6-20)8(21)16-10-17-9(18-19-10)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,21).
What are the key properties of ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate?
ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 43061350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).