N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide

C19H28FN3O5 — CID 28961846

IUPACN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FN3O5/c1-27-12-17(25)21-10-15-18(19(26)16(11-24)28-15)23-8-6-22(7-9-23)14-4-2-13(20)3-5-14/h2-5,15-16,18-19,24,26H,6-12H2,1H3,(H,21,25)/t15-,16+,18+,19-/m1/s1
InChIKeyFKGOTSFBYUAHLK-KCITZHQASA-N
MW397.45 g/mol
LogP-0.80
Rot. Bonds7

About N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide

N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 28961846) has the molecular formula C19H28FN3O5 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID28961846
Molecular FormulaC19H28FN3O5
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC NameN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FN3O5/c1-27-12-17(25)21-10-15-18(19(26)16(11-24)28-15)23-8-6-22(7-9-23)14-4-2-13(20)3-5-14/h2-5,15-16,18-19,24,26H,6-12H2,1H3,(H,21,25)/t15-,16+,18+,19-/m1/s1
InChIKeyFKGOTSFBYUAHLK-KCITZHQASA-N
XLogP-0.80
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide (CID 28961846) is N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is FKGOTSFBYUAHLK-KCITZHQASA-N. The full InChI is InChI=1S/C19H28FN3O5/c1-27-12-17(25)21-10-15-18(19(26)16(11-24)28-15)23-8-6-22(7-9-23)14-4-2-13(20)3-5-14/h2-5,15-16,18-19,24,26H,6-12H2,1H3,(H,21,25)/t15-,16+,18+,19-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 397.45 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 28961846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).