(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide

C15H12BrF3N2O2S — CID 39501542

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2O2S/c16-12-3-1-11(24-12)2-4-13(22)21-8-10-5-6-20-14(7-10)23-9-15(17,18)19/h1-7H,8-9H2,(H,21,22)/b4-2+
InChIKeyWBAKFPWFAHJAKS-DUXPYHPUSA-N
MW421.24 g/mol
LogP4.18
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide (PubChem CID 39501542) has the molecular formula C15H12BrF3N2O2S and a molecular weight of 421.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
PubChem CID39501542
Molecular FormulaC15H12BrF3N2O2S
Molecular Weight421.24 g/mol
Exact Mass419.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2O2S/c16-12-3-1-11(24-12)2-4-13(22)21-8-10-5-6-20-14(7-10)23-9-15(17,18)19/h1-7H,8-9H2,(H,21,22)/b4-2+
InChIKeyWBAKFPWFAHJAKS-DUXPYHPUSA-N
XLogP4.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39502476
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575097
3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77021941
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 55858679
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide (CID 39501542) is (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The InChIKey is WBAKFPWFAHJAKS-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H12BrF3N2O2S/c16-12-3-1-11(24-12)2-4-13(22)21-8-10-5-6-20-14(7-10)23-9-15(17,18)19/h1-7H,8-9H2,(H,21,22)/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide has a molecular weight of 421.24 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 39501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).