N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide

C23H30F2N2O2S — CID 21087139

IUPACN-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide
SMILESCCCCNC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(SCC)cc1
InChIInChI=1S/C23H30F2N2O2S/c1-3-5-10-26-15-22(28)21(13-16-11-18(24)14-19(25)12-16)27-23(29)17-6-8-20(9-7-17)30-4-2/h6-9,11-12,14,21-22,26,28H,3-5,10,13,15H2,1-2H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyXEIKZHTWZXFMQT-FCHUYYIVSA-N
MW436.57 g/mol
LogP4.17
Rot. Bonds12

About N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide

N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide (PubChem CID 21087139) has the molecular formula C23H30F2N2O2S and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide
PubChem CID21087139
Molecular FormulaC23H30F2N2O2S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC NameN-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide
SMILESCCCCNC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(SCC)cc1
InChIInChI=1S/C23H30F2N2O2S/c1-3-5-10-26-15-22(28)21(13-16-11-18(24)14-19(25)12-16)27-23(29)17-6-8-20(9-7-17)30-4-2/h6-9,11-12,14,21-22,26,28H,3-5,10,13,15H2,1-2H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyXEIKZHTWZXFMQT-FCHUYYIVSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-(hex-5-ynylamino)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87823636
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 21084915
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
CID 21086251
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide?
The IUPAC name of N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide (CID 21087139) is N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide?
The canonical SMILES for N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide is CCCCNC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(SCC)cc1.
What is the InChIKey of N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide?
The InChIKey is XEIKZHTWZXFMQT-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30F2N2O2S/c1-3-5-10-26-15-22(28)21(13-16-11-18(24)14-19(25)12-16)27-23(29)17-6-8-20(9-7-17)30-4-2/h6-9,11-12,14,21-22,26,28H,3-5,10,13,15H2,1-2H3,(H,27,29)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide?
N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide has a molecular weight of 436.57 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide is sourced from PubChem (CID 21087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).