N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide

C24H20F3N3O2 — CID 124657293

IUPACN-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
SMILESNc1ccccc1CNC(=O)/C(=C\c1ccccc1C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-12-6-4-10-17(19)14-21(30-22(31)16-8-2-1-3-9-16)23(32)29-15-18-11-5-7-13-20(18)28/h1-14H,15,28H2,(H,29,32)(H,30,31)/b21-14+
InChIKeyMNLMGCZGELNWQR-KGENOOAVSA-N
MW439.44 g/mol
LogP4.37
Rot. Bonds6

About N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide

N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide (PubChem CID 124657293) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
PubChem CID124657293
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC NameN-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
SMILESNc1ccccc1CNC(=O)/C(=C\c1ccccc1C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-12-6-4-10-17(19)14-21(30-22(31)16-8-2-1-3-9-16)23(32)29-15-18-11-5-7-13-20(18)28/h1-14H,15,28H2,(H,29,32)(H,30,31)/b21-14+
InChIKeyMNLMGCZGELNWQR-KGENOOAVSA-N
XLogP4.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 124657330
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(5-bromo-2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057689
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057770
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 124657436
N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
CID 91969719
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047411
N-[1-(furan-2-yl)-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1128742

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide (CID 124657293) is N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide is Nc1ccccc1CNC(=O)/C(=C\c1ccccc1C(F)(F)F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?
The InChIKey is MNLMGCZGELNWQR-KGENOOAVSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)19-12-6-4-10-17(19)14-21(30-22(31)16-8-2-1-3-9-16)23(32)29-15-18-11-5-7-13-20(18)28/h1-14H,15,28H2,(H,29,32)(H,30,31)/b21-14+.
What are the key properties of N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide?
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide has a molecular weight of 439.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124657293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).