2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H19F3N2O3 — CID 71449487

IUPAC2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccc(F)cc1F)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H19F3N2O3/c26-20-6-3-16(4-7-20)22(12-17-5-8-21(27)13-23(17)28)25(32)30-10-9-15-1-2-18(24(31)29-33)11-19(15)14-30/h1-8,11-13,33H,9-10,14H2,(H,29,31)/b22-12+
InChIKeyLDQTUDSCVFAMOA-WSDLNYQXSA-N
MW452.43 g/mol
LogP4.35
Rot. Bonds4

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

2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 71449487) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID71449487
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccc(F)cc1F)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H19F3N2O3/c26-20-6-3-16(4-7-20)22(12-17-5-8-21(27)13-23(17)28)25(32)30-10-9-15-1-2-18(24(31)29-33)11-19(15)14-30/h1-8,11-13,33H,9-10,14H2,(H,29,31)/b22-12+
InChIKeyLDQTUDSCVFAMOA-WSDLNYQXSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 71449487) is 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccc(F)cc1F)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is LDQTUDSCVFAMOA-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-20-6-3-16(4-7-20)22(12-17-5-8-21(27)13-23(17)28)25(32)30-10-9-15-1-2-18(24(31)29-33)11-19(15)14-30/h1-8,11-13,33H,9-10,14H2,(H,29,31)/b22-12+.
What are the key properties of 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 71449487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).