ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate

C17H18F3N5O3 — CID 71791537

IUPACethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C17H18F3N5O3/c1-2-28-16(27)11-4-3-9-24(10-11)15(26)14-21-23-25(22-14)13-7-5-12(6-8-13)17(18,19)20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyQQDCDRFWIDJMPM-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.10
Rot. Bonds4

About ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 71791537) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID71791537
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Nameethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C17H18F3N5O3/c1-2-28-16(27)11-4-3-9-24(10-11)15(26)14-21-23-25(22-14)13-7-5-12(6-8-13)17(18,19)20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyQQDCDRFWIDJMPM-UHFFFAOYSA-N
XLogP2.10
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 98415659
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate (CID 71791537) is ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is QQDCDRFWIDJMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-2-28-16(27)11-4-3-9-24(10-11)15(26)14-21-23-25(22-14)13-7-5-12(6-8-13)17(18,19)20/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 71791537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).