2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide

C29H29ClF2N4O2 — CID 59238339

IUPAC2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(CN2CCC(F)(F)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClF2N4O2/c30-22-10-12-23(13-11-22)34-28(38)24(19-36-17-15-29(31,32)16-18-36)21-8-5-20(6-9-21)7-14-27(37)35-26-4-2-1-3-25(26)33/h1-14,24H,15-19,33H2,(H,34,38)(H,35,37)/b14-7+
InChIKeyHNYBMVZHBXOKRK-VGOFMYFVSA-N
MW539.03 g/mol
LogP6.03
Rot. Bonds8

About 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide (PubChem CID 59238339) has the molecular formula C29H29ClF2N4O2 and a molecular weight of 539.03 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
PubChem CID59238339
Molecular FormulaC29H29ClF2N4O2
Molecular Weight539.03 g/mol
Exact Mass538.19
IUPAC Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(C(CN2CCC(F)(F)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClF2N4O2/c30-22-10-12-23(13-11-22)34-28(38)24(19-36-17-15-29(31,32)16-18-36)21-8-5-20(6-9-21)7-14-27(37)35-26-4-2-1-3-25(26)33/h1-14,24H,15-19,33H2,(H,34,38)(H,35,37)/b14-7+
InChIKeyHNYBMVZHBXOKRK-VGOFMYFVSA-N
XLogP6.03
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 56.03
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'}

Analyze 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide
CID 67230760
3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 68509813
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 68508278
3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide
CID 67231004
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 59238289
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(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
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 53326925
(3S,4R)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 59454157
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carboxamide
CID 46896747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide?
The IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide (CID 59238339) is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide?
The canonical SMILES for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(CN2CCC(F)(F)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide?
The InChIKey is HNYBMVZHBXOKRK-VGOFMYFVSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2/c30-22-10-12-23(13-11-22)34-28(38)24(19-36-17-15-29(31,32)16-18-36)21-8-5-20(6-9-21)7-14-27(37)35-26-4-2-1-3-25(26)33/h1-14,24H,15-19,33H2,(H,34,38)(H,35,37)/b14-7+.
What are the key properties of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide?
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide has a molecular weight of 539.03 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide is sourced from PubChem (CID 59238339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).