N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

C27H25F3N4O2 — CID 68508278

IUPACN-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)Nc2ccc(C(F)(F)F)cc2)N2CCC2)cc1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-13-21(14-12-20)32-26(36)25(34-16-3-17-34)19-9-6-18(7-10-19)8-15-24(35)33-23-5-2-1-4-22(23)31/h1-2,4-15,25H,3,16-17,31H2,(H,32,36)(H,33,35)
InChIKeyRVVIWDOFXCSPHA-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.32
Rot. Bonds7

About N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 68508278) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
PubChem CID68508278
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)Nc2ccc(C(F)(F)F)cc2)N2CCC2)cc1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-13-21(14-12-20)32-26(36)25(34-16-3-17-34)19-9-6-18(7-10-19)8-15-24(35)33-23-5-2-1-4-22(23)31/h1-2,4-15,25H,3,16-17,31H2,(H,32,36)(H,33,35)
InChIKeyRVVIWDOFXCSPHA-UHFFFAOYSA-N
XLogP5.32
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
CID 66911419
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256832
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide
CID 151753400
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 59454265
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
CID 59238339
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
2-methyl-N-[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]propanamide
CID 26679746
N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 91165032
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
N-(2-aminophenyl)-3-[4-[1-(2-hydroxyethylamino)-2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
CID 68511102

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (CID 68508278) is N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)Nc2ccc(C(F)(F)F)cc2)N2CCC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The InChIKey is RVVIWDOFXCSPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-13-21(14-12-20)32-26(36)25(34-16-3-17-34)19-9-6-18(7-10-19)8-15-24(35)33-23-5-2-1-4-22(23)31/h1-2,4-15,25H,3,16-17,31H2,(H,32,36)(H,33,35).
What are the key properties of N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 494.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68508278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).