N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide

C24H18Cl2F4N2O2 — CID 156770663

IUPACN-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)C=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccncc12
InChIInChI=1S/C24H18Cl2F4N2O2/c1-23(2,3)32-22(34)15-5-4-14(13-6-7-31-11-16(13)15)20(33)10-17(24(28,29)30)12-8-18(25)21(27)19(26)9-12/h4-11H,1-3H3,(H,32,34)
InChIKeyMEQGIZPHEVUTJA-UHFFFAOYSA-N
MW513.32 g/mol
LogP7.04
Rot. Bonds4

About N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide

N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide (PubChem CID 156770663) has the molecular formula C24H18Cl2F4N2O2 and a molecular weight of 513.32 g/mol. Its IUPAC name is N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide
PubChem CID156770663
Molecular FormulaC24H18Cl2F4N2O2
Molecular Weight513.32 g/mol
Exact Mass512.07
IUPAC NameN-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)C=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccncc12
InChIInChI=1S/C24H18Cl2F4N2O2/c1-23(2,3)32-22(34)15-5-4-14(13-6-7-31-11-16(13)15)20(33)10-17(24(28,29)30)12-8-18(25)21(27)19(26)9-12/h4-11H,1-3H3,(H,32,34)
InChIKeyMEQGIZPHEVUTJA-UHFFFAOYSA-N
XLogP7.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.32
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide?
The IUPAC name of N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide (CID 156770663) is N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide?
The canonical SMILES for N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide is CC(C)(C)NC(=O)c1ccc(C(=O)C=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccncc12.
What is the InChIKey of N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide?
The InChIKey is MEQGIZPHEVUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O2/c1-23(2,3)32-22(34)15-5-4-14(13-6-7-31-11-16(13)15)20(33)10-17(24(28,29)30)12-8-18(25)21(27)19(26)9-12/h4-11H,1-3H3,(H,32,34).
What are the key properties of N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide?
N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide has a molecular weight of 513.32 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]isoquinoline-8-carboxamide is sourced from PubChem (CID 156770663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).