N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide

C19H15F4N3O — CID 176655406

IUPACN-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=C\c2ccc3n[nH]c(F)c3c2)CC(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O/c1-11(27)24-15-5-3-13(4-6-15)14(10-19(21,22)23)8-12-2-7-17-16(9-12)18(20)26-25-17/h2-9H,10H2,1H3,(H,24,27)(H,25,26)/b14-8-
InChIKeyRWQPDPDRBAVECP-ZSOIEALJSA-N
MW377.34 g/mol
LogP5.15
Rot. Bonds4

About N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide

N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide (PubChem CID 176655406) has the molecular formula C19H15F4N3O and a molecular weight of 377.34 g/mol. Its IUPAC name is N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide
PubChem CID176655406
Molecular FormulaC19H15F4N3O
Molecular Weight377.34 g/mol
Exact Mass377.12
IUPAC NameN-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=C\c2ccc3n[nH]c(F)c3c2)CC(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O/c1-11(27)24-15-5-3-13(4-6-15)14(10-19(21,22)23)8-12-2-7-17-16(9-12)18(20)26-25-17/h2-9H,10H2,1H3,(H,24,27)(H,25,26)/b14-8-
InChIKeyRWQPDPDRBAVECP-ZSOIEALJSA-N
XLogP5.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2H-indazole-5-carboxylic acid
CID 118879459
N-[4-[(E)-2-pyridin-4-ylbut-1-enyl]phenyl]acetamide
CID 6283396
N-(4-acetylphenyl)-3,3,3-trifluoropropanamide
CID 24695395
ethane;5-[(Z)-1-(6-ethoxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-2H-indazole
CID 156742607
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68943791
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68944080
(E)-N,N-dimethyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
CID 155429927
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
N-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]phenyl]acetamide
CID 103206455
(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
CID 134519253

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide (CID 176655406) is N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(/C(=C\c2ccc3n[nH]c(F)c3c2)CC(F)(F)F)cc1.
What is the InChIKey of N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide?
The InChIKey is RWQPDPDRBAVECP-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H15F4N3O/c1-11(27)24-15-5-3-13(4-6-15)14(10-19(21,22)23)8-12-2-7-17-16(9-12)18(20)26-25-17/h2-9H,10H2,1H3,(H,24,27)(H,25,26)/b14-8-.
What are the key properties of N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide?
N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide has a molecular weight of 377.34 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]phenyl]acetamide is sourced from PubChem (CID 176655406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).