N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

C26H28F2N2O2S — CID 68663120

IUPACN-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2ccccc2)cc1
InChIInChI=1S/C26H28F2N2O2S/c1-33-23-9-7-18(8-10-23)14-26(32)30-24(13-20-11-21(27)15-22(28)12-20)25(31)17-29-16-19-5-3-2-4-6-19/h2-12,15,24-25,29,31H,13-14,16-17H2,1H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyCLHKPWNBJKJJHC-DQEYMECFSA-N
MW470.59 g/mol
LogP4.11
Rot. Bonds11

About N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 68663120) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID68663120
Molecular FormulaC26H28F2N2O2S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC NameN-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2ccccc2)cc1
InChIInChI=1S/C26H28F2N2O2S/c1-33-23-9-7-18(8-10-23)14-26(32)30-24(13-20-11-21(27)15-22(28)12-20)25(31)17-29-16-19-5-3-2-4-6-19/h2-12,15,24-25,29,31H,13-14,16-17H2,1H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyCLHKPWNBJKJJHC-DQEYMECFSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (CID 68663120) is N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2ccccc2)cc1.
What is the InChIKey of N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is CLHKPWNBJKJJHC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c1-33-23-9-7-18(8-10-23)14-26(32)30-24(13-20-11-21(27)15-22(28)12-20)25(31)17-29-16-19-5-3-2-4-6-19/h2-12,15,24-25,29,31H,13-14,16-17H2,1H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 470.59 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 68663120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).