(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide

C20H18ClF2N3O2 — CID 126603037

IUPAC(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide
SMILESC=N/C=C(\C=C(/C)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1)C(N)=O
InChIInChI=1S/C20H18ClF2N3O2/c1-12(7-15(11-25-2)18(24)27)6-13-8-17(14-4-3-5-16(21)9-14)19(26-10-13)28-20(22)23/h3-5,7-11,20H,2,6H2,1H3,(H2,24,27)/b12-7+,15-11+
InChIKeyLCCWLOHPHHBINS-BQNYFXIZSA-N
MW405.83 g/mol
LogP4.56
Rot. Bonds8

About (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide

(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide (PubChem CID 126603037) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide
PubChem CID126603037
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC Name(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide
SMILESC=N/C=C(\C=C(/C)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1)C(N)=O
InChIInChI=1S/C20H18ClF2N3O2/c1-12(7-15(11-25-2)18(24)27)6-13-8-17(14-4-3-5-16(21)9-14)19(26-10-13)28-20(22)23/h3-5,7-11,20H,2,6H2,1H3,(H2,24,27)/b12-7+,15-11+
InChIKeyLCCWLOHPHHBINS-BQNYFXIZSA-N
XLogP4.56
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70683802
(E)-3-[2-chloro-4-(6-methoxy-4-methyl-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70692247
(E)-3-[2-chloro-4-(2-methoxy-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70694321
4-chloro-N-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]propyl]benzamide
CID 164609257
N-(3-chlorobenzyl)-6-methoxy-4-(trifluoromethyl)nicotinamide
CID 2726984
N-(3-chlorobenzyl)-6-methoxy-N-methyl-4-(trifluoromethyl)nicotinamide
CID 2726986
(E)-3-[2-chloro-4-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70692248
N-[(3-chlorophenyl)methyl]-N-ethyl-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2726987
(2S)-2-(3-chloro-4-fluorophenyl)-N-[(5-cyclopropyl-2-methoxy-3-pyridinyl)methyl]butanamide
CID 11552572
(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl]butanamide
CID 11603440
(2S)-2-(4-chloro-3-fluorophenyl)-N-[(5-cyclopropyl-2-methoxy-3-pyridinyl)methyl]propanamide
CID 11631925
(2S)-2-(4-chloro-3-fluorophenyl)-N-[(5-cyclopropyl-2-methoxy-3-pyridinyl)methyl]butanamide
CID 11682308

Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide?
The IUPAC name of (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide (CID 126603037) is (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide.
What is the SMILES notation for (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide?
The canonical SMILES for (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide is C=N/C=C(\C=C(/C)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1)C(N)=O.
What is the InChIKey of (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide?
The InChIKey is LCCWLOHPHHBINS-BQNYFXIZSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c1-12(7-15(11-25-2)18(24)27)6-13-8-17(14-4-3-5-16(21)9-14)19(26-10-13)28-20(22)23/h3-5,7-11,20H,2,6H2,1H3,(H2,24,27)/b12-7+,15-11+.
What are the key properties of (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide?
(E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide has a molecular weight of 405.83 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-5-[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enamide is sourced from PubChem (CID 126603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).