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

C22H18ClFN2O2 — CID 20791751

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C22H18ClFN2O2/c1-15(26-22(27)10-8-16-7-9-18(23)13-21(16)24)17-4-2-5-19(12-17)28-20-6-3-11-25-14-20/h2-15H,1H3,(H,26,27)/b10-8+/t15-/m0/s1
InChIKeyPNKXILMMFUDLPV-HQPKTYMTSA-N
MW396.85 g/mol
LogP5.56
Rot. Bonds6

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

(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 20791751) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID20791751
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C22H18ClFN2O2/c1-15(26-22(27)10-8-16-7-9-18(23)13-21(16)24)17-4-2-5-19(12-17)28-20-6-3-11-25-14-20/h2-15H,1H3,(H,26,27)/b10-8+/t15-/m0/s1
InChIKeyPNKXILMMFUDLPV-HQPKTYMTSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide (CID 20791751) is (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)c1cccc(Oc2cccnc2)c1.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is PNKXILMMFUDLPV-HQPKTYMTSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-15(26-22(27)10-8-16-7-9-18(23)13-21(16)24)17-4-2-5-19(12-17)28-20-6-3-11-25-14-20/h2-15H,1H3,(H,26,27)/b10-8+/t15-/m0/s1.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 396.85 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 20791751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).