N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide

C18H26F2N2O5 — CID 123923833

IUPACN-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(NCc2ccccc2)C(F)C(C)(F)OC1C(O)C(O)CO
InChIInChI=1S/C18H26F2N2O5/c1-10(24)22-13-14(21-8-11-6-4-3-5-7-11)17(19)18(2,20)27-16(13)15(26)12(25)9-23/h3-7,12-17,21,23,25-26H,8-9H2,1-2H3,(H,22,24)
InChIKeyCFHZOHJQWKGFEH-UHFFFAOYSA-N
MW388.41 g/mol
LogP-0.21
Rot. Bonds7

About N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide

N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide (PubChem CID 123923833) has the molecular formula C18H26F2N2O5 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
PubChem CID123923833
Molecular FormulaC18H26F2N2O5
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC NameN-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(NCc2ccccc2)C(F)C(C)(F)OC1C(O)C(O)CO
InChIInChI=1S/C18H26F2N2O5/c1-10(24)22-13-14(21-8-11-6-4-3-5-7-11)17(19)18(2,20)27-16(13)15(26)12(25)9-23/h3-7,12-17,21,23,25-26H,8-9H2,1-2H3,(H,22,24)
InChIKeyCFHZOHJQWKGFEH-UHFFFAOYSA-N
XLogP-0.21
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 66549367
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-methylphenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 66549181
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(2-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 66549559
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(2-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736815
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736816
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736932
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenylbutoxymethyl)piperidin-3-yl]acetamide
CID 137660149
(E)-3-phenyl-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]prop-2-enamide
CID 71768870
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 75536579
N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 134137148
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 66549366
(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 71562869

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?
The IUPAC name of N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide (CID 123923833) is N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide is CC(=O)NC1C(NCc2ccccc2)C(F)C(C)(F)OC1C(O)C(O)CO.
What is the InChIKey of N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?
The InChIKey is CFHZOHJQWKGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O5/c1-10(24)22-13-14(21-8-11-6-4-3-5-7-11)17(19)18(2,20)27-16(13)15(26)12(25)9-23/h3-7,12-17,21,23,25-26H,8-9H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide?
N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide has a molecular weight of 388.41 g/mol, XLogP of -0.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide is sourced from PubChem (CID 123923833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).