N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

C22H25ClFN3O4 — CID 54644449

IUPACN-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN3O4/c23-15-7-5-14(6-8-15)12-25-21(29)11-16-9-10-19(20(13-28)31-16)27-22(30)26-18-4-2-1-3-17(18)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19+,20-/m0/s1
InChIKeyRXKHTODQLXZGSD-DBVUQKKJSA-N
MW449.91 g/mol
LogP3.22
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (PubChem CID 54644449) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
PubChem CID54644449
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN3O4/c23-15-7-5-14(6-8-15)12-25-21(29)11-16-9-10-19(20(13-28)31-16)27-22(30)26-18-4-2-1-3-17(18)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19+,20-/m0/s1
InChIKeyRXKHTODQLXZGSD-DBVUQKKJSA-N
XLogP3.22
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644445
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641819
N-[(4-chlorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641815
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]urea
CID 54640652
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54643772
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644856
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (CID 54644449) is N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The InChIKey is RXKHTODQLXZGSD-DBVUQKKJSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c23-15-7-5-14(6-8-15)12-25-21(29)11-16-9-10-19(20(13-28)31-16)27-22(30)26-18-4-2-1-3-17(18)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19+,20-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide has a molecular weight of 449.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 54644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).