4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide

C27H21Cl2F7N2O2 — CID 90226596

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H21Cl2F7N2O2/c1-25(2,24(40)37-13-26(31,32)33)38-23(39)18-9-7-14(16-5-3-4-6-17(16)18)8-10-19(27(34,35)36)15-11-20(28)22(30)21(29)12-15/h3-12,19H,13H2,1-2H3,(H,37,40)(H,38,39)/b10-8+
InChIKeyMDLFSYREXAADSR-CSKARUKUSA-N
MW609.37 g/mol
LogP7.83
Rot. Bonds7

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide (PubChem CID 90226596) has the molecular formula C27H21Cl2F7N2O2 and a molecular weight of 609.37 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide
PubChem CID90226596
Molecular FormulaC27H21Cl2F7N2O2
Molecular Weight609.37 g/mol
Exact Mass608.09
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H21Cl2F7N2O2/c1-25(2,24(40)37-13-26(31,32)33)38-23(39)18-9-7-14(16-5-3-4-6-17(16)18)8-10-19(27(34,35)36)15-11-20(28)22(30)21(29)12-15/h3-12,19H,13H2,1-2H3,(H,37,40)(H,38,39)/b10-8+
InChIKeyMDLFSYREXAADSR-CSKARUKUSA-N
XLogP7.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.37
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide (CID 90226596) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide is CC(C)(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide?
The InChIKey is MDLFSYREXAADSR-CSKARUKUSA-N. The full InChI is InChI=1S/C27H21Cl2F7N2O2/c1-25(2,24(40)37-13-26(31,32)33)38-23(39)18-9-7-14(16-5-3-4-6-17(16)18)8-10-19(27(34,35)36)15-11-20(28)22(30)21(29)12-15/h3-12,19H,13H2,1-2H3,(H,37,40)(H,38,39)/b10-8+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 609.37 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 90226596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).