(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide

C22H17ClF2N2O — CID 22605626

IUPAC(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H17ClF2N2O/c1-14(27-22(28)10-6-15-5-8-19(24)20(25)11-15)16-3-2-4-17(12-16)18-7-9-21(23)26-13-18/h2-14H,1H3,(H,27,28)/b10-6+
InChIKeySXNNUBRLPYFZQH-UXBLZVDNSA-N
MW398.84 g/mol
LogP5.57
Rot. Bonds5

About (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide

(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide (PubChem CID 22605626) has the molecular formula C22H17ClF2N2O and a molecular weight of 398.84 g/mol. Its IUPAC name is (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
PubChem CID22605626
Molecular FormulaC22H17ClF2N2O
Molecular Weight398.84 g/mol
Exact Mass398.10
IUPAC Name(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H17ClF2N2O/c1-14(27-22(28)10-6-15-5-8-19(24)20(25)11-15)16-3-2-4-17(12-16)18-7-9-21(23)26-13-18/h2-14H,1H3,(H,27,28)/b10-6+
InChIKeySXNNUBRLPYFZQH-UXBLZVDNSA-N
XLogP5.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.57
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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Related Compounds

(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
CID 59095711
(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
CID 10291350
(E)-N-[1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
CID 22605517
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
CID 91100746
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(4-chlorophenyl)-N-[(1R)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 7899703
(E)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9092725
3-(3-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 91321307

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide (CID 22605626) is (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide is CC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(-c2ccc(Cl)nc2)c1.
What is the InChIKey of (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The InChIKey is SXNNUBRLPYFZQH-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H17ClF2N2O/c1-14(27-22(28)10-6-15-5-8-19(24)20(25)11-15)16-3-2-4-17(12-16)18-7-9-21(23)26-13-18/h2-14H,1H3,(H,27,28)/b10-6+.
What are the key properties of (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide?
(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide has a molecular weight of 398.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 22605626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).