(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride

C13H26ClF2N3O3 — CID 122689656

IUPAC(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride
SMILESCC(C)[C@H](N)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1.Cl
InChIInChI=1S/C13H25F2N3O3.ClH/c1-9(2)10(16)11(19)13(14,15)12(20)17-3-4-18-5-7-21-8-6-18;/h9-11,19H,3-8,16H2,1-2H3,(H,17,20);1H/t10-,11+;/m0./s1
InChIKeyGVQHIQGCECKTLN-VZXYPILPSA-N
MW345.82 g/mol
LogP-0.16
Rot. Bonds7

About (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride

(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride (PubChem CID 122689656) has the molecular formula C13H26ClF2N3O3 and a molecular weight of 345.82 g/mol. Its IUPAC name is (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride
PubChem CID122689656
Molecular FormulaC13H26ClF2N3O3
Molecular Weight345.82 g/mol
Exact Mass345.16
IUPAC Name(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride
SMILESCC(C)[C@H](N)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1.Cl
InChIInChI=1S/C13H25F2N3O3.ClH/c1-9(2)10(16)11(19)13(14,15)12(20)17-3-4-18-5-7-21-8-6-18;/h9-11,19H,3-8,16H2,1-2H3,(H,17,20);1H/t10-,11+;/m0./s1
InChIKeyGVQHIQGCECKTLN-VZXYPILPSA-N
XLogP-0.16
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride?
The IUPAC name of (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride (CID 122689656) is (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride is CC(C)[C@H](N)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1.Cl.
What is the InChIKey of (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride?
The InChIKey is GVQHIQGCECKTLN-VZXYPILPSA-N. The full InChI is InChI=1S/C13H25F2N3O3.ClH/c1-9(2)10(16)11(19)13(14,15)12(20)17-3-4-18-5-7-21-8-6-18;/h9-11,19H,3-8,16H2,1-2H3,(H,17,20);1H/t10-,11+;/m0./s1.
What are the key properties of (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride?
(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride has a molecular weight of 345.82 g/mol, XLogP of -0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-morpholin-4-ylethyl)hexanamide;hydrochloride is sourced from PubChem (CID 122689656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).