N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

C25H30FN3O6 — CID 40778211

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C25H30FN3O6/c1-34-19-8-3-2-7-18(19)28-9-11-29(12-10-28)22(30)14-20-23(31)24(32)21(35-20)15-27-25(33)16-5-4-6-17(26)13-16/h2-8,13,20-21,23-24,31-32H,9-12,14-15H2,1H3,(H,27,33)/t20-,21+,23-,24+/m0/s1
InChIKeyQAZHNTWALQATMD-SGKWCMOWSA-N
MW487.53 g/mol
LogP0.79
Rot. Bonds7

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 40778211) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID40778211
Molecular FormulaC25H30FN3O6
Molecular Weight487.53 g/mol
Exact Mass487.21
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C25H30FN3O6/c1-34-19-8-3-2-7-18(19)28-9-11-29(12-10-28)22(30)14-20-23(31)24(32)21(35-20)15-27-25(33)16-5-4-6-17(26)13-16/h2-8,13,20-21,23-24,31-32H,9-12,14-15H2,1H3,(H,27,33)/t20-,21+,23-,24+/m0/s1
InChIKeyQAZHNTWALQATMD-SGKWCMOWSA-N
XLogP0.79
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (CID 40778211) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is QAZHNTWALQATMD-SGKWCMOWSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-34-19-8-3-2-7-18(19)28-9-11-29(12-10-28)22(30)14-20-23(31)24(32)21(35-20)15-27-25(33)16-5-4-6-17(26)13-16/h2-8,13,20-21,23-24,31-32H,9-12,14-15H2,1H3,(H,27,33)/t20-,21+,23-,24+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 487.53 g/mol, XLogP of 0.79, 7 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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40778211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).