N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide

C21H19F4N3O2 — CID 130473224

IUPACN-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
SMILESCC(C)=CC(=O)N(C(=O)C=C(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N3O2/c1-12(2)7-18(29)28(19(30)8-13(3)4)17-6-5-16(27-20(17)21(23,24)25)14-9-15(22)11-26-10-14/h5-11H,1-4H3
InChIKeyCVXQXQNNPPNXKN-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.09
Rot. Bonds4

About N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide

N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide (PubChem CID 130473224) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
PubChem CID130473224
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC NameN-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
SMILESCC(C)=CC(=O)N(C(=O)C=C(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N3O2/c1-12(2)7-18(29)28(19(30)8-13(3)4)17-6-5-16(27-20(17)21(23,24)25)14-9-15(22)11-26-10-14/h5-11H,1-4H3
InChIKeyCVXQXQNNPPNXKN-UHFFFAOYSA-N
XLogP5.09
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?
The IUPAC name of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide (CID 130473224) is N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide.
What is the SMILES notation for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?
The canonical SMILES for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide is CC(C)=CC(=O)N(C(=O)C=C(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?
The InChIKey is CVXQXQNNPPNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-12(2)7-18(29)28(19(30)8-13(3)4)17-6-5-16(27-20(17)21(23,24)25)14-9-15(22)11-26-10-14/h5-11H,1-4H3.
What are the key properties of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide has a molecular weight of 421.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide is sourced from PubChem (CID 130473224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).