N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H32F3N3O2 — CID 58787312

IUPACN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H32F3N3O2/c1-2-22-40-35(44)33(28-8-4-3-5-9-28)42-23-20-26(21-24-42)25-14-18-30(19-15-25)41-34(43)32-11-7-6-10-31(32)27-12-16-29(17-13-27)36(37,38)39/h2-20,33H,1,21-24H2,(H,40,44)(H,41,43)
InChIKeyGQRKRWLTOCYLDG-UHFFFAOYSA-N
MW595.67 g/mol
LogP7.76
Rot. Bonds9

About N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58787312) has the molecular formula C36H32F3N3O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58787312
Molecular FormulaC36H32F3N3O2
Molecular Weight595.67 g/mol
Exact Mass595.24
IUPAC NameN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H32F3N3O2/c1-2-22-40-35(44)33(28-8-4-3-5-9-28)42-23-20-26(21-24-42)25-14-18-30(19-15-25)41-34(43)32-11-7-6-10-31(32)27-12-16-29(17-13-27)36(37,38)39/h2-20,33H,1,21-24H2,(H,40,44)(H,41,43)
InChIKeyGQRKRWLTOCYLDG-UHFFFAOYSA-N
XLogP7.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58787312) is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is C=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GQRKRWLTOCYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O2/c1-2-22-40-35(44)33(28-8-4-3-5-9-28)42-23-20-26(21-24-42)25-14-18-30(19-15-25)41-34(43)32-11-7-6-10-31(32)27-12-16-29(17-13-27)36(37,38)39/h2-20,33H,1,21-24H2,(H,40,44)(H,41,43).
What are the key properties of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.67 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).