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

C22H17ClF2N2O — CID 59095711

IUPAC(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1c(F)cccc1F)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H17ClF2N2O/c1-14(27-22(28)11-9-18-19(24)6-3-7-20(18)25)15-4-2-5-16(12-15)17-8-10-21(23)26-13-17/h2-14H,1H3,(H,27,28)/b11-9+/t14-/m0/s1
InChIKeyOJCASTURLBIGAJ-MARXPDLDSA-N
MW398.84 g/mol
LogP5.57
Rot. Bonds5

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

(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide (PubChem CID 59095711) has the molecular formula C22H17ClF2N2O and a molecular weight of 398.84 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
PubChem CID59095711
Molecular FormulaC22H17ClF2N2O
Molecular Weight398.84 g/mol
Exact Mass398.10
IUPAC Name(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1c(F)cccc1F)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H17ClF2N2O/c1-14(27-22(28)11-9-18-19(24)6-3-7-20(18)25)15-4-2-5-16(12-15)17-8-10-21(23)26-13-17/h2-14H,1H3,(H,27,28)/b11-9+/t14-/m0/s1
InChIKeyOJCASTURLBIGAJ-MARXPDLDSA-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-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 22605626
(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-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856027
3-(2,6-difluorophenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55797709
(E)-3-(2-fluoro-6-hydroxyphenyl)-N-propan-2-ylprop-2-enamide
CID 162375362
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791745
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide (CID 59095711) is (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide is C[C@H](NC(=O)/C=C/c1c(F)cccc1F)c1cccc(-c2ccc(Cl)nc2)c1.
What is the InChIKey of (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The InChIKey is OJCASTURLBIGAJ-MARXPDLDSA-N. The full InChI is InChI=1S/C22H17ClF2N2O/c1-14(27-22(28)11-9-18-19(24)6-3-7-20(18)25)15-4-2-5-16(12-15)17-8-10-21(23)26-13-17/h2-14H,1H3,(H,27,28)/b11-9+/t14-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-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-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 59095711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).