N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide

C18H24F2N2O4 — CID 54641179

IUPACN-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO
InChIInChI=1S/C18H24F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h5-7,14-16,23H,2-4,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyBITJSMRNWQFMEI-ARFHVFGLSA-N
MW370.40 g/mol
LogP1.41
Rot. Bonds7

About N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide

N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 54641179) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID54641179
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC NameN-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO
InChIInChI=1S/C18H24F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h5-7,14-16,23H,2-4,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyBITJSMRNWQFMEI-ARFHVFGLSA-N
XLogP1.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54644263
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
CID 54640733
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639751
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639755
methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate
CID 54639335
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
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
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide (CID 54641179) is N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide is CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is BITJSMRNWQFMEI-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h5-7,14-16,23H,2-4,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide?
N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 370.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 54641179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).