N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide

C23H28F2N4O2 — CID 134351211

IUPACN-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESC/C=C\CN(CC(C)N)c1ccc(F)cc1NC(=O)C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C23H28F2N4O2/c1-4-5-12-29(14-15(2)26)21-11-10-17(24)13-20(21)28-22(30)16(3)27-23(31)18-8-6-7-9-19(18)25/h4-11,13,15-16H,12,14,26H2,1-3H3,(H,27,31)(H,28,30)/b5-4-
InChIKeyTWINIXJWGSLTPK-PLNGDYQASA-N
MW430.50 g/mol
LogP3.45
Rot. Bonds9

About N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide

N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide (PubChem CID 134351211) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide
PubChem CID134351211
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC NameN-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESC/C=C\CN(CC(C)N)c1ccc(F)cc1NC(=O)C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C23H28F2N4O2/c1-4-5-12-29(14-15(2)26)21-11-10-17(24)13-20(21)28-22(30)16(3)27-23(31)18-8-6-7-9-19(18)25/h4-11,13,15-16H,12,14,26H2,1-3H3,(H,27,31)(H,28,30)/b5-4-
InChIKeyTWINIXJWGSLTPK-PLNGDYQASA-N
XLogP3.45
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2S)-1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 51604994
N-[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 51604984
N-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 51605145
2-fluoro-N-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]benzamide
CID 92664485
2-fluoro-N-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 51606040
2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
N-[1-(5-fluoro-2-methoxyanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 134351040
N-[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 51606045
N-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]benzamide
CID 18160924
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-fluorobenzamide
CID 8782133
2-fluoro-N-[1-(1H-indol-4-ylamino)-1-oxopropan-2-yl]benzamide
CID 134351169
2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
CID 134351187

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide (CID 134351211) is N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide is C/C=C\CN(CC(C)N)c1ccc(F)cc1NC(=O)C(C)NC(=O)c1ccccc1F.
What is the InChIKey of N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide?
The InChIKey is TWINIXJWGSLTPK-PLNGDYQASA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-4-5-12-29(14-15(2)26)21-11-10-17(24)13-20(21)28-22(30)16(3)27-23(31)18-8-6-7-9-19(18)25/h4-11,13,15-16H,12,14,26H2,1-3H3,(H,27,31)(H,28,30)/b5-4-.
What are the key properties of N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide?
N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide has a molecular weight of 430.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-aminopropyl-[(Z)-but-2-enyl]amino]-5-fluoroanilino]-1-oxopropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 134351211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).