N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide

C21H22F2N2O5 — CID 134466866

IUPACN-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide
SMILESC[C@@]1(CN(O)C(=O)c2ccccc2)CO[C@H](CNC(=O)c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C21H22F2N2O5/c1-21(11-25(29)20(28)13-5-3-2-4-6-13)12-30-17(18(21)26)10-24-19(27)14-7-8-15(22)16(23)9-14/h2-9,17-18,26,29H,10-12H2,1H3,(H,24,27)/t17-,18-,21-/m1/s1
InChIKeySEUAFTCOWSLIKD-DBXWQHBBSA-N
MW420.41 g/mol
LogP1.99
Rot. Bonds6

About N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide

N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide (PubChem CID 134466866) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide
PubChem CID134466866
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC NameN-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide
SMILESC[C@@]1(CN(O)C(=O)c2ccccc2)CO[C@H](CNC(=O)c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C21H22F2N2O5/c1-21(11-25(29)20(28)13-5-3-2-4-6-13)12-30-17(18(21)26)10-24-19(27)14-7-8-15(22)16(23)9-14/h2-9,17-18,26,29H,10-12H2,1H3,(H,24,27)/t17-,18-,21-/m1/s1
InChIKeySEUAFTCOWSLIKD-DBXWQHBBSA-N
XLogP1.99
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide (CID 134466866) is N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide is C[C@@]1(CN(O)C(=O)c2ccccc2)CO[C@H](CNC(=O)c2ccc(F)c(F)c2)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is SEUAFTCOWSLIKD-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-21(11-25(29)20(28)13-5-3-2-4-6-13)12-30-17(18(21)26)10-24-19(27)14-7-8-15(22)16(23)9-14/h2-9,17-18,26,29H,10-12H2,1H3,(H,24,27)/t17-,18-,21-/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide?
N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 420.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 134466866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).