(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide

C17H22F2N2O2 — CID 118917416

IUPAC(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)NC
InChIInChI=1S/C17H22F2N2O2/c1-3-4-5-6-7-16(22)21-15(17(23)20-2)10-12-8-13(18)11-14(19)9-12/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,23)(H,21,22)/b7-6+/t15-/m0/s1
InChIKeyLNVXCLMBIWDXNK-LFAOLKIESA-N
MW324.37 g/mol
LogP2.48
Rot. Bonds8

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 118917416) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide
PubChem CID118917416
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)NC
InChIInChI=1S/C17H22F2N2O2/c1-3-4-5-6-7-16(22)21-15(17(23)20-2)10-12-8-13(18)11-14(19)9-12/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,23)(H,21,22)/b7-6+/t15-/m0/s1
InChIKeyLNVXCLMBIWDXNK-LFAOLKIESA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide (CID 118917416) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)NC.
What is the InChIKey of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide?
The InChIKey is LNVXCLMBIWDXNK-LFAOLKIESA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-3-4-5-6-7-16(22)21-15(17(23)20-2)10-12-8-13(18)11-14(19)9-12/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,23)(H,21,22)/b7-6+/t15-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide?
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 324.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 118917416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).