N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

C22H25ClFN3O4 — CID 54642319

IUPACN-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C22H25ClFN3O4/c23-14-5-7-15(8-6-14)26-22(30)27-19-10-9-16(31-20(19)13-28)11-12-25-21(29)17-3-1-2-4-18(17)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19-,20+/m1/s1
InChIKeyMUASOPIRAYEFMY-AHRSYUTCSA-N
MW449.91 g/mol
LogP3.33
Rot. Bonds7

About N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (PubChem CID 54642319) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
PubChem CID54642319
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC NameN-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C22H25ClFN3O4/c23-14-5-7-15(8-6-14)26-22(30)27-19-10-9-16(31-20(19)13-28)11-12-25-21(29)17-3-1-2-4-18(17)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19-,20+/m1/s1
InChIKeyMUASOPIRAYEFMY-AHRSYUTCSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54641877
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54642006
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640695
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (CID 54642319) is N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO.
What is the InChIKey of N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The InChIKey is MUASOPIRAYEFMY-AHRSYUTCSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c23-14-5-7-15(8-6-14)26-22(30)27-19-10-9-16(31-20(19)13-28)11-12-25-21(29)17-3-1-2-4-18(17)24/h1-8,16,19-20,28H,9-13H2,(H,25,29)(H2,26,27,30)/t16-,19-,20+/m1/s1.
What are the key properties of N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide has a molecular weight of 449.91 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 54642319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).