(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide

C17H17FN2O2 — CID 38091744

IUPAC(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)/C=C/c2cccnc2)cc1F
InChIInChI=1S/C17H17FN2O2/c1-12(14-6-7-16(22-2)15(18)10-14)20-17(21)8-5-13-4-3-9-19-11-13/h3-12H,1-2H3,(H,20,21)/b8-5+/t12-/m0/s1
InChIKeyHUXPCEDKTXIOQD-ZCRIDZFUSA-N
MW300.33 g/mol
LogP3.12
Rot. Bonds5

About (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 38091744) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID38091744
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)/C=C/c2cccnc2)cc1F
InChIInChI=1S/C17H17FN2O2/c1-12(14-6-7-16(22-2)15(18)10-14)20-17(21)8-5-13-4-3-9-19-11-13/h3-12H,1-2H3,(H,20,21)/b8-5+/t12-/m0/s1
InChIKeyHUXPCEDKTXIOQD-ZCRIDZFUSA-N
XLogP3.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
(E)-N-[1-(1H-pyrazol-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 103855933
(2E,4E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]hexa-2,4-dienamide
CID 47117260
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
(E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51308907
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9482231
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 107358477

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide (CID 38091744) is (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc([C@H](C)NC(=O)/C=C/c2cccnc2)cc1F.
What is the InChIKey of (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is HUXPCEDKTXIOQD-ZCRIDZFUSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-12(14-6-7-16(22-2)15(18)10-14)20-17(21)8-5-13-4-3-9-19-11-13/h3-12H,1-2H3,(H,20,21)/b8-5+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 300.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 38091744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).