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

C23H34FN3O5 — CID 40778186

IUPAC2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34FN3O5/c1-3-15(4-2)23(31)25-14-19-22(30)21(29)18(32-19)13-20(28)27-11-9-26(10-12-27)17-7-5-16(24)6-8-17/h5-8,15,18-19,21-22,29-30H,3-4,9-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22+/m0/s1
InChIKeyFIHCZDYVYPYMNO-YUVXSKOASA-N
MW451.54 g/mol
LogP0.91
Rot. Bonds8

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

2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide (PubChem CID 40778186) has the molecular formula C23H34FN3O5 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
PubChem CID40778186
Molecular FormulaC23H34FN3O5
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Name2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34FN3O5/c1-3-15(4-2)23(31)25-14-19-22(30)21(29)18(32-19)13-20(28)27-11-9-26(10-12-27)17-7-5-16(24)6-8-17/h5-8,15,18-19,21-22,29-30H,3-4,9-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22+/m0/s1
InChIKeyFIHCZDYVYPYMNO-YUVXSKOASA-N
XLogP0.91
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide with MolForge

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Related Compounds

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
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
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
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-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
5-bromo-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 7494653
ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
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
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110853309

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The IUPAC name of 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) is 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The InChIKey is FIHCZDYVYPYMNO-YUVXSKOASA-N. The full InChI is InChI=1S/C23H34FN3O5/c1-3-15(4-2)23(31)25-14-19-22(30)21(29)18(32-19)13-20(28)27-11-9-26(10-12-27)17-7-5-16(24)6-8-17/h5-8,15,18-19,21-22,29-30H,3-4,9-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22+/m0/s1.
What are the key properties of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide has a molecular weight of 451.54 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 40778186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).