(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide

C22H18F2N2O — CID 10270128

IUPAC(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccc(F)nc2)c1
InChIInChI=1S/C22H18F2N2O/c1-15(26-22(27)12-10-16-5-2-3-8-20(16)23)17-6-4-7-18(13-17)19-9-11-21(24)25-14-19/h2-15H,1H3,(H,26,27)/b12-10+/t15-/m0/s1
InChIKeyUZXOICNXSPXWIT-PABFRNLHSA-N
MW364.40 g/mol
LogP4.92
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide (PubChem CID 10270128) has the molecular formula C22H18F2N2O and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide
PubChem CID10270128
Molecular FormulaC22H18F2N2O
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccc(F)nc2)c1
InChIInChI=1S/C22H18F2N2O/c1-15(26-22(27)12-10-16-5-2-3-8-20(16)23)17-6-4-7-18(13-17)19-9-11-21(24)25-14-19/h2-15H,1H3,(H,26,27)/b12-10+/t15-/m0/s1
InChIKeyUZXOICNXSPXWIT-PABFRNLHSA-N
XLogP4.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide (CID 10270128) is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccc(F)nc2)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is UZXOICNXSPXWIT-PABFRNLHSA-N. The full InChI is InChI=1S/C22H18F2N2O/c1-15(26-22(27)12-10-16-5-2-3-8-20(16)23)17-6-4-7-18(13-17)19-9-11-21(24)25-14-19/h2-15H,1H3,(H,26,27)/b12-10+/t15-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 10270128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).