(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

C30H32F3N5O3 — CID 50942502

IUPAC(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+
InChIKeyAPFIGEZLZRKKKP-VGOFMYFVSA-N
MW567.61 g/mol
LogP4.54
Rot. Bonds10

About (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 50942502) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
PubChem CID50942502
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+
InChIKeyAPFIGEZLZRKKKP-VGOFMYFVSA-N
XLogP4.54
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (CID 50942502) is (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
The InChIKey is APFIGEZLZRKKKP-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 567.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[1-(2-morpholin-4-ylethylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 50942502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).