N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

C25H18BrFN2O3 — CID 175112988

IUPACN-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESO=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C25H18BrFN2O3/c26-19-11-10-16(13-20(19)27)28-25(32)22(12-15-6-2-1-3-7-15)29-21-14-23(30)17-8-4-5-9-18(17)24(21)31/h1-11,13-14,22,29H,12H2,(H,28,32)
InChIKeyPVDAEPMAEANBJT-UHFFFAOYSA-N
MW493.33 g/mol
LogP4.69
Rot. Bonds6

About N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (PubChem CID 175112988) has the molecular formula C25H18BrFN2O3 and a molecular weight of 493.33 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
PubChem CID175112988
Molecular FormulaC25H18BrFN2O3
Molecular Weight493.33 g/mol
Exact Mass492.05
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESO=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C25H18BrFN2O3/c26-19-11-10-16(13-20(19)27)28-25(32)22(12-15-6-2-1-3-7-15)29-21-14-23(30)17-8-4-5-9-18(17)24(21)31/h1-11,13-14,22,29H,12H2,(H,28,32)
InChIKeyPVDAEPMAEANBJT-UHFFFAOYSA-N
XLogP4.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 175111130
N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 146504363
(2R)-N-(3,5-dimethylphenyl)-2-[(1-oxo-4H-naphthalen-2-yl)amino]-3-phenylpropanamide
CID 163763203
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
N-(3,4-difluorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870722
(2R)-N-(3,4-difluorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537995
(2S)-N-(4-fluorophenyl)-2-(iodoamino)-3-phenylpropanamide
CID 163435267
(2S)-N-(3-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540838
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
CID 56834363
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (CID 175112988) is N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is O=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Br)c(F)c2)C(=O)c2ccccc21.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The InChIKey is PVDAEPMAEANBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrFN2O3/c26-19-11-10-16(13-20(19)27)28-25(32)22(12-15-6-2-1-3-7-15)29-21-14-23(30)17-8-4-5-9-18(17)24(21)31/h1-11,13-14,22,29H,12H2,(H,28,32).
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide has a molecular weight of 493.33 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 175112988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).