(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C17H15F3N2O2S — CID 55531534

IUPAC(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)ccn1
InChIInChI=1S/C17H15F3N2O2S/c1-24-16-10-13(8-9-21-16)11-22-15(23)7-4-12-2-5-14(6-3-12)25-17(18,19)20/h2-10H,11H2,1H3,(H,22,23)/b7-4+
InChIKeyDHVQPRPSUUAEGF-QPJJXVBHSA-N
MW368.38 g/mol
LogP4.03
Rot. Bonds6

About (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 55531534) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID55531534
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)ccn1
InChIInChI=1S/C17H15F3N2O2S/c1-24-16-10-13(8-9-21-16)11-22-15(23)7-4-12-2-5-14(6-3-12)25-17(18,19)20/h2-10H,11H2,1H3,(H,22,23)/b7-4+
InChIKeyDHVQPRPSUUAEGF-QPJJXVBHSA-N
XLogP4.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.03
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)-4-[(2-methoxy-4-pyridinyl)methylamino]-4-oxobut-2-enoic acid
CID 55141133
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933
(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026389
3-(4-chlorophenyl)-N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 72689438
N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 24618639
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
5-chloro-N-[(2-methoxy-4-pyridinyl)methyl]pentanamide
CID 62994356

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 55531534) is (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)ccn1.
What is the InChIKey of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is DHVQPRPSUUAEGF-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-24-16-10-13(8-9-21-16)11-22-15(23)7-4-12-2-5-14(6-3-12)25-17(18,19)20/h2-10H,11H2,1H3,(H,22,23)/b7-4+.
What are the key properties of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 368.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55531534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).