N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H21F3N2O3 — CID 123238274

IUPACN-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1ccccc1)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)22-10-8-19(9-11-22)23(14-17-4-2-1-3-5-17)25(33)31-13-12-18-6-7-20(24(32)30-34)15-21(18)16-31/h1-11,14-15,34H,12-13,16H2,(H,30,32)
InChIKeyFJJULFMRYNIZSL-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.95
Rot. Bonds4

About N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 123238274) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID123238274
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC NameN-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1ccccc1)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)22-10-8-19(9-11-22)23(14-17-4-2-1-3-5-17)25(33)31-13-12-18-6-7-20(24(32)30-34)15-21(18)16-31/h1-11,14-15,34H,12-13,16H2,(H,30,32)
InChIKeyFJJULFMRYNIZSL-UHFFFAOYSA-N
XLogP4.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680244
N-hydroxy-2-[3-(4-methylphenyl)-2-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680168
2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 88923110
5-[(Z)-2,3-diphenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 88923075
5-[2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxamide
CID 88923051
2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123253420
2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71454842
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 26326387

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 123238274) is N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1ccccc1)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is FJJULFMRYNIZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)22-10-8-19(9-11-22)23(14-17-4-2-1-3-5-17)25(33)31-13-12-18-6-7-20(24(32)30-34)15-21(18)16-31/h1-11,14-15,34H,12-13,16H2,(H,30,32).
What are the key properties of N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123238274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).