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

C16H20F3N3O2 — CID 145136705

IUPACtert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate
SMILESC=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3N3O2/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/h6,8-9H,1,7H2,2-5H3,(H,22,23)/b11-6+
InChIKeyNXAFTERJWQFXIR-IZZDOVSWSA-N
MW343.35 g/mol
LogP3.98
Rot. Bonds4

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

tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate (PubChem CID 145136705) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate
PubChem CID145136705
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate
SMILESC=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3N3O2/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/h6,8-9H,1,7H2,2-5H3,(H,22,23)/b11-6+
InChIKeyNXAFTERJWQFXIR-IZZDOVSWSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[2-(methyliminomethyl)prop-2-enyl]carbamate
CID 170011112
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-(2-methylbuta-2,3-dienyl)carbamate
CID 167104188
tert-butyl N-[2-[6-(dimethylamino)-3-pyridinyl]-2-oxoethyl]carbamate
CID 54302318
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048

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?
The IUPAC name of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate (CID 145136705) is tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate is C=C(/C=C(\C)c1cnc(C(F)(F)F)nc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate?
The InChIKey is NXAFTERJWQFXIR-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H20F3N3O2/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/h6,8-9H,1,7H2,2-5H3,(H,22,23)/b11-6+.
What are the key properties of tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate?
tert-butyl N-[(E)-2-methylidene-4-[2-(trifluoromethyl)pyrimidin-5-yl]pent-3-enyl]carbamate has a molecular weight of 343.35 g/mol, XLogP of 3.98, 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 is sourced from PubChem (CID 145136705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).