tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C19H27F3N4O3 — CID 86706862

IUPACtert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCO/C=C\c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C19H27F3N4O3/c1-5-28-11-8-14-12-15(25-16(24-14)19(20,21)22)23-13-6-9-26(10-7-13)17(27)29-18(2,3)4/h8,11-13H,5-7,9-10H2,1-4H3,(H,23,24,25)/b11-8-
InChIKeyBSCULOSIINGEJP-FLIBITNWSA-N
MW416.44 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86706862) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID86706862
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Nametert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCO/C=C\c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C19H27F3N4O3/c1-5-28-11-8-14-12-15(25-16(24-14)19(20,21)22)23-13-6-9-26(10-7-13)17(27)29-18(2,3)4/h8,11-13H,5-7,9-10H2,1-4H3,(H,23,24,25)/b11-8-
InChIKeyBSCULOSIINGEJP-FLIBITNWSA-N
XLogP4.31
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67954436
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 178004624
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86706862) is tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCO/C=C\c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BSCULOSIINGEJP-FLIBITNWSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c1-5-28-11-8-14-12-15(25-16(24-14)19(20,21)22)23-13-6-9-26(10-7-13)17(27)29-18(2,3)4/h8,11-13H,5-7,9-10H2,1-4H3,(H,23,24,25)/b11-8-.
What are the key properties of tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(Z)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86706862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).