(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide

C23H20F2N2O2 — CID 10023539

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(Oc2cccc([C@H](C)NC(=O)/C=C/c3cc(F)ccc3F)c2)cn1
InChIInChI=1S/C23H20F2N2O2/c1-15-6-9-21(14-26-15)29-20-5-3-4-17(13-20)16(2)27-23(28)11-7-18-12-19(24)8-10-22(18)25/h3-14,16H,1-2H3,(H,27,28)/b11-7+/t16-/m0/s1
InChIKeyKRGDYACLMFDLRC-BPLPYTOXSA-N
MW394.42 g/mol
LogP5.35
Rot. Bonds6

About (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide (PubChem CID 10023539) has the molecular formula C23H20F2N2O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
PubChem CID10023539
Molecular FormulaC23H20F2N2O2
Molecular Weight394.42 g/mol
Exact Mass394.15
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(Oc2cccc([C@H](C)NC(=O)/C=C/c3cc(F)ccc3F)c2)cn1
InChIInChI=1S/C23H20F2N2O2/c1-15-6-9-21(14-26-15)29-20-5-3-4-17(13-20)16(2)27-23(28)11-7-18-12-19(24)8-10-22(18)25/h3-14,16H,1-2H3,(H,27,28)/b11-7+/t16-/m0/s1
InChIKeyKRGDYACLMFDLRC-BPLPYTOXSA-N
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.35
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)-3-(2,4-difluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473269
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791745
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
CID 91100746
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine
CID 158262697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide (CID 10023539) is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide is Cc1ccc(Oc2cccc([C@H](C)NC(=O)/C=C/c3cc(F)ccc3F)c2)cn1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide?
The InChIKey is KRGDYACLMFDLRC-BPLPYTOXSA-N. The full InChI is InChI=1S/C23H20F2N2O2/c1-15-6-9-21(14-26-15)29-20-5-3-4-17(13-20)16(2)27-23(28)11-7-18-12-19(24)8-10-22(18)25/h3-14,16H,1-2H3,(H,27,28)/b11-7+/t16-/m0/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide has a molecular weight of 394.42 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 10023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).