3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate

C30H28F3N3O2 — CID 171832063

IUPAC3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate
SMILESC=C(O/C(=N\C)c1ccc(CN(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H28F3N3O2/c1-22(30(31,32)33)38-28(34-2)26-15-13-23(14-16-26)21-36(27-11-7-4-8-12-27)29(37)35-19-17-25(18-20-35)24-9-5-3-6-10-24/h3-17H,1,18-21H2,2H3/b34-28-
InChIKeyBFQDQRMNGOCMCR-BFYITVNDSA-N
MW519.57 g/mol
LogP7.07
Rot. Bonds6

About 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate

3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate (PubChem CID 171832063) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate
PubChem CID171832063
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate
SMILESC=C(O/C(=N\C)c1ccc(CN(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H28F3N3O2/c1-22(30(31,32)33)38-28(34-2)26-15-13-23(14-16-26)21-36(27-11-7-4-8-12-27)29(37)35-19-17-25(18-20-35)24-9-5-3-6-10-24/h3-17H,1,18-21H2,2H3/b34-28-
InChIKeyBFQDQRMNGOCMCR-BFYITVNDSA-N
XLogP7.07
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate (CID 171832063) is 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate is C=C(O/C(=N\C)c1ccc(CN(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate?
The InChIKey is BFQDQRMNGOCMCR-BFYITVNDSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-22(30(31,32)33)38-28(34-2)26-15-13-23(14-16-26)21-36(27-11-7-4-8-12-27)29(37)35-19-17-25(18-20-35)24-9-5-3-6-10-24/h3-17H,1,18-21H2,2H3/b34-28-.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate?
3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate has a molecular weight of 519.57 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate is sourced from PubChem (CID 171832063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).