N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide

C24H28FN3O5 — CID 40780661

IUPACN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C24H28FN3O5/c25-17-6-8-18(9-7-17)27-10-12-28(13-11-27)21(29)14-19-22(30)23(31)20(33-19)15-26-24(32)16-4-2-1-3-5-16/h1-9,19-20,22-23,30-31H,10-15H2,(H,26,32)/t19-,20+,22-,23+/m0/s1
InChIKeySLGNMNDYXJSSMM-PABCKOPISA-N
MW457.50 g/mol
LogP0.78
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide

N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 40780661) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
PubChem CID40780661
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C24H28FN3O5/c25-17-6-8-18(9-7-17)27-10-12-28(13-11-27)21(29)14-19-22(30)23(31)20(33-19)15-26-24(32)16-4-2-1-3-5-16/h1-9,19-20,22-23,30-31H,10-15H2,(H,26,32)/t19-,20+,22-,23+/m0/s1
InChIKeySLGNMNDYXJSSMM-PABCKOPISA-N
XLogP0.78
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide (CID 40780661) is N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is SLGNMNDYXJSSMM-PABCKOPISA-N. The full InChI is InChI=1S/C24H28FN3O5/c25-17-6-8-18(9-7-17)27-10-12-28(13-11-27)21(29)14-19-22(30)23(31)20(33-19)15-26-24(32)16-4-2-1-3-5-16/h1-9,19-20,22-23,30-31H,10-15H2,(H,26,32)/t19-,20+,22-,23+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide?
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 457.50 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40780661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).