(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide

C13H12ClF4N3O3 — CID 166645963

IUPAC(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C=O)/C(=C\C(=O)N(C)c1nc(CO)c(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C13H12ClF4N3O3/c1-20(6-23)10(13(16,17)18)4-11(24)21(2)12-8(15)3-7(14)9(5-22)19-12/h3-4,6,22H,5H2,1-2H3/b10-4-
InChIKeyFJTLETRCBORZPJ-WMZJFQQLSA-N
MW369.70 g/mol
LogP1.86
Rot. Bonds5

About (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide

(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 166645963) has the molecular formula C13H12ClF4N3O3 and a molecular weight of 369.70 g/mol. Its IUPAC name is (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID166645963
Molecular FormulaC13H12ClF4N3O3
Molecular Weight369.70 g/mol
Exact Mass369.05
IUPAC Name(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C=O)/C(=C\C(=O)N(C)c1nc(CO)c(Cl)cc1F)C(F)(F)F
InChIInChI=1S/C13H12ClF4N3O3/c1-20(6-23)10(13(16,17)18)4-11(24)21(2)12-8(15)3-7(14)9(5-22)19-12/h3-4,6,22H,5H2,1-2H3/b10-4-
InChIKeyFJTLETRCBORZPJ-WMZJFQQLSA-N
XLogP1.86
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.70
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide (CID 166645963) is (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide is CN(C=O)/C(=C\C(=O)N(C)c1nc(CO)c(Cl)cc1F)C(F)(F)F.
What is the InChIKey of (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is FJTLETRCBORZPJ-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H12ClF4N3O3/c1-20(6-23)10(13(16,17)18)4-11(24)21(2)12-8(15)3-7(14)9(5-22)19-12/h3-4,6,22H,5H2,1-2H3/b10-4-.
What are the key properties of (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?
(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 369.70 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 166645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).