N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C22H22FN3O2 — CID 66960853

IUPACN-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(F)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22FN3O2/c1-16-14-26(15-25-16)20-10-8-17(12-21(20)28-2)9-11-22(27)24-13-19(23)18-6-4-3-5-7-18/h3-12,14-15,19H,13H2,1-2H3,(H,24,27)
InChIKeyPNTUGHHFSCVXSN-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.03
Rot. Bonds7

About N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66960853) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID66960853
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC(F)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22FN3O2/c1-16-14-26(15-25-16)20-10-8-17(12-21(20)28-2)9-11-22(27)24-13-19(23)18-6-4-3-5-7-18/h3-12,14-15,19H,13H2,1-2H3,(H,24,27)
InChIKeyPNTUGHHFSCVXSN-UHFFFAOYSA-N
XLogP4.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
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)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170803
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960279
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
5-chloro-2-(4-chlorophenyl)-N'-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]pentanehydrazide
CID 77220303
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 66960853) is N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)NCC(F)c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is PNTUGHHFSCVXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-16-14-26(15-25-16)20-10-8-17(12-21(20)28-2)9-11-22(27)24-13-19(23)18-6-4-3-5-7-18/h3-12,14-15,19H,13H2,1-2H3,(H,24,27).
What are the key properties of N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).