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

C24H28FN3O5 — CID 40780658

IUPACN-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C24H28FN3O5/c25-17-6-4-5-16(13-17)24(32)26-15-20-23(31)22(30)19(33-20)14-21(29)28-11-9-27(10-12-28)18-7-2-1-3-8-18/h1-8,13,19-20,22-23,30-31H,9-12,14-15H2,(H,26,32)/t19-,20+,22+,23+/m0/s1
InChIKeyPEJBQNXNPMWGDH-KKSHJYNMSA-N
MW457.50 g/mol
LogP0.78
Rot. Bonds6

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

N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 40780658) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID40780658
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C24H28FN3O5/c25-17-6-4-5-16(13-17)24(32)26-15-20-23(31)22(30)19(33-20)14-21(29)28-11-9-27(10-12-28)18-7-2-1-3-8-18/h1-8,13,19-20,22-23,30-31H,9-12,14-15H2,(H,26,32)/t19-,20+,22+,23+/m0/s1
InChIKeyPEJBQNXNPMWGDH-KKSHJYNMSA-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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Related Compounds

1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 163162353
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390449
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162809921
1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 74451379
N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390203
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 162875462
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (CID 40780658) is N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@@H](O)[C@@H]1O)c1cccc(F)c1.
What is the InChIKey of N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is PEJBQNXNPMWGDH-KKSHJYNMSA-N. The full InChI is InChI=1S/C24H28FN3O5/c25-17-6-4-5-16(13-17)24(32)26-15-20-23(31)22(30)19(33-20)14-21(29)28-11-9-27(10-12-28)18-7-2-1-3-8-18/h1-8,13,19-20,22-23,30-31H,9-12,14-15H2,(H,26,32)/t19-,20+,22+,23+/m0/s1.
What are the key properties of N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide 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,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40780658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).