tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H24F3N3O4 — CID 67399819

IUPACtert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)C=Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)25-9-7-24(8-10-25)16-14(19(20,21)22)11-13(12-23-16)5-6-15(26)28-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIKNHJNIHBFTALT-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67399819) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67399819
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)C=Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)25-9-7-24(8-10-25)16-14(19(20,21)22)11-13(12-23-16)5-6-15(26)28-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIKNHJNIHBFTALT-UHFFFAOYSA-N
XLogP3.34
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
[1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487833
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488489
Ethyl 2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetate
CID 1477077
(E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enoic acid
CID 5703635
(E)-4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoic acid
CID 5712257
Pent-2-ynyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 6734369
US20240351997, Example 106
CID 167442787
US20240351997, Example 130
CID 167442790
US20240351997, Example 62
CID 167442873
US20240351997, Example 86
CID 167442895
US20240351997, Example 132
CID 167442972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67399819) is tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)C=Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IKNHJNIHBFTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)25-9-7-24(8-10-25)16-14(19(20,21)22)11-13(12-23-16)5-6-15(26)28-4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67399819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).