4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide

C18H13F3N4O3 — CID 167795076

IUPAC4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2cc(C(F)(F)F)c3cn[nH]c3c2)ccc1O
InChIInChI=1S/C18H13F3N4O3/c1-2-16(27)24-14-5-9(3-4-15(14)26)17(28)23-10-6-12(18(19,20)21)11-8-22-25-13(11)7-10/h2-8,26H,1H2,(H,22,25)(H,23,28)(H,24,27)
InChIKeyOPHACEOXLKMOOW-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.66
Rot. Bonds4

About 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide

4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide (PubChem CID 167795076) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide
PubChem CID167795076
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2cc(C(F)(F)F)c3cn[nH]c3c2)ccc1O
InChIInChI=1S/C18H13F3N4O3/c1-2-16(27)24-14-5-9(3-4-15(14)26)17(28)23-10-6-12(18(19,20)21)11-8-22-25-13(11)7-10/h2-8,26H,1H2,(H,22,25)(H,23,28)(H,24,27)
InChIKeyOPHACEOXLKMOOW-UHFFFAOYSA-N
XLogP3.66
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405613
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155552243
N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405504
4-(methylamino)-N-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 62169200
4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide
CID 166414273
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid
CID 107264598
N-[2-hydroxy-5-[4-[(1R)-1-hydroxyethyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 167903423
N-(3,5-dichlorophenyl)-1H-indazole-6-carboxamide
CID 60714993
N-[(5-cyclopropyl-1H-indazol-4-yl)methyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 137453579
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide (CID 167795076) is 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide is C=CC(=O)Nc1cc(C(=O)Nc2cc(C(F)(F)F)c3cn[nH]c3c2)ccc1O.
What is the InChIKey of 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide?
The InChIKey is OPHACEOXLKMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c1-2-16(27)24-14-5-9(3-4-15(14)26)17(28)23-10-6-12(18(19,20)21)11-8-22-25-13(11)7-10/h2-8,26H,1H2,(H,22,25)(H,23,28)(H,24,27).
What are the key properties of 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide?
4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide has a molecular weight of 390.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide is sourced from PubChem (CID 167795076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).