N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide

C27H32F2N6O — CID 142241831

IUPACN-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
SMILESCCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(/N=N/NNC)cc2)c1
InChIInChI=1S/C27H32F2N6O/c1-3-19-5-4-6-20(13-19)18-31-12-11-26(16-21-14-23(28)17-24(29)15-21)32-27(36)22-7-9-25(10-8-22)33-35-34-30-2/h4-10,13-15,17,26,31H,3,11-12,16,18H2,1-2H3,(H,30,35)(H,32,36)(H,33,34)/t26-/m1/s1
InChIKeyMYWRPTHXYPWWNL-AREMUKBSSA-N
MW494.59 g/mol
LogP4.77
Rot. Bonds13

About N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide (PubChem CID 142241831) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
PubChem CID142241831
Molecular FormulaC27H32F2N6O
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC NameN-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
SMILESCCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(/N=N/NNC)cc2)c1
InChIInChI=1S/C27H32F2N6O/c1-3-19-5-4-6-20(13-19)18-31-12-11-26(16-21-14-23(28)17-24(29)15-21)32-27(36)22-7-9-25(10-8-22)33-35-34-30-2/h4-10,13-15,17,26,31H,3,11-12,16,18H2,1-2H3,(H,30,35)(H,32,36)(H,33,34)/t26-/m1/s1
InChIKeyMYWRPTHXYPWWNL-AREMUKBSSA-N
XLogP4.77
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
CID 142241804
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
CID 142242501
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
CID 142242820
3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 142242662
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
CID 142673323
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol
CID 142242439

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide?
The IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide (CID 142241831) is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide.
What is the SMILES notation for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide?
The canonical SMILES for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide is CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(/N=N/NNC)cc2)c1.
What is the InChIKey of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide?
The InChIKey is MYWRPTHXYPWWNL-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32F2N6O/c1-3-19-5-4-6-20(13-19)18-31-12-11-26(16-21-14-23(28)17-24(29)15-21)32-27(36)22-7-9-25(10-8-22)33-35-34-30-2/h4-10,13-15,17,26,31H,3,11-12,16,18H2,1-2H3,(H,30,35)(H,32,36)(H,33,34)/t26-/m1/s1.
What are the key properties of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide?
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide has a molecular weight of 494.59 g/mol, XLogP of 4.77, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide is sourced from PubChem (CID 142241831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).