N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide

C16H20F4N4O — CID 130235888

IUPACN-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCC(F)(F)F)c(C)n1
InChIInChI=1S/C16H20F4N4O/c1-5-23(15(25)6-7-16(18,19)20)14-10-24(22-12(14)3)11(2)8-13(17)9-21-4/h8-10H,4-7H2,1-3H3/b11-8+,13-9+
InChIKeySRWJVBQVTDUNOR-BLTLMDCKSA-N
MW360.36 g/mol
LogP4.26
Rot. Bonds7

About N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide

N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide (PubChem CID 130235888) has the molecular formula C16H20F4N4O and a molecular weight of 360.36 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide
PubChem CID130235888
Molecular FormulaC16H20F4N4O
Molecular Weight360.36 g/mol
Exact Mass360.16
IUPAC NameN-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCC(F)(F)F)c(C)n1
InChIInChI=1S/C16H20F4N4O/c1-5-23(15(25)6-7-16(18,19)20)14-10-24(22-12(14)3)11(2)8-13(17)9-21-4/h8-10H,4-7H2,1-3H3/b11-8+,13-9+
InChIKeySRWJVBQVTDUNOR-BLTLMDCKSA-N
XLogP4.26
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide?
The IUPAC name of N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide (CID 130235888) is N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCC(F)(F)F)c(C)n1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide?
The InChIKey is SRWJVBQVTDUNOR-BLTLMDCKSA-N. The full InChI is InChI=1S/C16H20F4N4O/c1-5-23(15(25)6-7-16(18,19)20)14-10-24(22-12(14)3)11(2)8-13(17)9-21-4/h8-10H,4-7H2,1-3H3/b11-8+,13-9+.
What are the key properties of N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide?
N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide has a molecular weight of 360.36 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide is sourced from PubChem (CID 130235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).