tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane

C18H26F3N3O2 — CID 145136704

IUPACtert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane
SMILESC=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H20F3N3O2.C2H6/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19;1-2/h6,8-9H,1,7H2,2-5H3,(H,22,23);1-2H3/b11-6+;
InChIKeyVCQCZSPRKRNLHM-ICSBZGNSSA-N
MW373.42 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane

tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane (PubChem CID 145136704) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane
PubChem CID145136704
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane
SMILESC=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H20F3N3O2.C2H6/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19;1-2/h6,8-9H,1,7H2,2-5H3,(H,22,23);1-2H3/b11-6+;
InChIKeyVCQCZSPRKRNLHM-ICSBZGNSSA-N
XLogP5.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane (CID 145136704) is tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane is C=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane?
The InChIKey is VCQCZSPRKRNLHM-ICSBZGNSSA-N. The full InChI is InChI=1S/C16H20F3N3O2.C2H6/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19;1-2/h6,8-9H,1,7H2,2-5H3,(H,22,23);1-2H3/b11-6+;.
What are the key properties of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane?
tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane has a molecular weight of 373.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate;ethane is sourced from PubChem (CID 145136704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).