3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide

C19H13Cl3F6N2O — CID 129200850

IUPAC3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cn1
InChIInChI=1S/C19H13Cl3F6N2O/c20-14-5-11(6-15(21)17(14)22)13(19(26,27)28)4-2-10-1-3-12(29-8-10)9-30-16(31)7-18(23,24)25/h1-6,8,13H,7,9H2,(H,30,31)/b4-2+
InChIKeyLOFDQVJMKKCBEG-DUXPYHPUSA-N
MW505.67 g/mol
LogP6.97
Rot. Bonds6

About 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide

3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide (PubChem CID 129200850) has the molecular formula C19H13Cl3F6N2O and a molecular weight of 505.67 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide
PubChem CID129200850
Molecular FormulaC19H13Cl3F6N2O
Molecular Weight505.67 g/mol
Exact Mass504.00
IUPAC Name3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cn1
InChIInChI=1S/C19H13Cl3F6N2O/c20-14-5-11(6-15(21)17(14)22)13(19(26,27)28)4-2-10-1-3-12(29-8-10)9-30-16(31)7-18(23,24)25/h1-6,8,13H,7,9H2,(H,30,31)/b4-2+
InChIKeyLOFDQVJMKKCBEG-DUXPYHPUSA-N
XLogP6.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
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 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide (CID 129200850) is 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide is O=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cn1.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide?
The InChIKey is LOFDQVJMKKCBEG-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H13Cl3F6N2O/c20-14-5-11(6-15(21)17(14)22)13(19(26,27)28)4-2-10-1-3-12(29-8-10)9-30-16(31)7-18(23,24)25/h1-6,8,13H,7,9H2,(H,30,31)/b4-2+.
What are the key properties of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide?
3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide has a molecular weight of 505.67 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 129200850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).