N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide

C19H21F2IN2O2 — CID 10254291

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1
InChIInChI=1S/C19H21F2IN2O2/c1-12(25)24-18(8-14-5-15(20)9-16(21)6-14)19(26)11-23-10-13-3-2-4-17(22)7-13/h2-7,9,18-19,23,26H,8,10-11H2,1H3,(H,24,25)/t18-,19+/m0/s1
InChIKeyYNRCUSIBKRXCLA-RBUKOAKNSA-N
MW474.29 g/mol
LogP2.77
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide (PubChem CID 10254291) has the molecular formula C19H21F2IN2O2 and a molecular weight of 474.29 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
PubChem CID10254291
Molecular FormulaC19H21F2IN2O2
Molecular Weight474.29 g/mol
Exact Mass474.06
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1
InChIInChI=1S/C19H21F2IN2O2/c1-12(25)24-18(8-14-5-15(20)9-16(21)6-14)19(26)11-23-10-13-3-2-4-17(22)7-13/h2-7,9,18-19,23,26H,8,10-11H2,1H3,(H,24,25)/t18-,19+/m0/s1
InChIKeyYNRCUSIBKRXCLA-RBUKOAKNSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide (CID 10254291) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?
The InChIKey is YNRCUSIBKRXCLA-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21F2IN2O2/c1-12(25)24-18(8-14-5-15(20)9-16(21)6-14)19(26)11-23-10-13-3-2-4-17(22)7-13/h2-7,9,18-19,23,26H,8,10-11H2,1H3,(H,24,25)/t18-,19+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide has a molecular weight of 474.29 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide is sourced from PubChem (CID 10254291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).