N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

C23H27FN4O5 — CID 26744678

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C23H27FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,30-31H,8-11,13-14H2,(H,26,32)/t17-,18+,21-,22+/m0/s1
InChIKeyJOIBLCXEZPUALU-GKJHBJHPSA-N
MW458.49 g/mol
LogP0.18
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 26744678) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID26744678
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C23H27FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,30-31H,8-11,13-14H2,(H,26,32)/t17-,18+,21-,22+/m0/s1
InChIKeyJOIBLCXEZPUALU-GKJHBJHPSA-N
XLogP0.18
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (CID 26744678) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is JOIBLCXEZPUALU-GKJHBJHPSA-N. The full InChI is InChI=1S/C23H27FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h1-7,12,17-18,21-22,30-31H,8-11,13-14H2,(H,26,32)/t17-,18+,21-,22+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 458.49 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 26744678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).