(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide

C21H17ClFN3O2 — CID 20791745

IUPAC(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)c1cccc(Oc2cnccn2)c1
InChIInChI=1S/C21H17ClFN3O2/c1-14(26-20(27)8-6-15-5-7-17(23)12-19(15)22)16-3-2-4-18(11-16)28-21-13-24-9-10-25-21/h2-14H,1H3,(H,26,27)/b8-6+/t14-/m0/s1
InChIKeyVKYRRIBVMVCPTO-OWNNVSBGSA-N
MW397.84 g/mol
LogP4.95
Rot. Bonds6

About (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide

(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 20791745) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID20791745
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)c1cccc(Oc2cnccn2)c1
InChIInChI=1S/C21H17ClFN3O2/c1-14(26-20(27)8-6-15-5-7-17(23)12-19(15)22)16-3-2-4-18(11-16)28-21-13-24-9-10-25-21/h2-14H,1H3,(H,26,27)/b8-6+/t14-/m0/s1
InChIKeyVKYRRIBVMVCPTO-OWNNVSBGSA-N
XLogP4.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.95
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-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(2,4-difluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473269
(E)-3-phenyl-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791754
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
CID 10023539
3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 91235343
(E)-3-(2-methylphenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473299
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide (CID 20791745) is (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)c1cccc(Oc2cnccn2)c1.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VKYRRIBVMVCPTO-OWNNVSBGSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-14(26-20(27)8-6-15-5-7-17(23)12-19(15)22)16-3-2-4-18(11-16)28-21-13-24-9-10-25-21/h2-14H,1H3,(H,26,27)/b8-6+/t14-/m0/s1.
What are the key properties of (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 397.84 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 20791745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).