N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide

C23H39FN4O5 — CID 163149321

IUPACN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(NCC1OC(CC(=O)N2CCN(C3CCCCN3)CC2)C(O)C1O)C1CCCC(F)C1
InChIInChI=1S/C23H39FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h15-19,21-22,25,30-31H,1-14H2,(H,26,32)
InChIKeySOPZHTJTTHTIEG-UHFFFAOYSA-N
MW470.59 g/mol
LogP-0.25
Rot. Bonds6

About N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide

N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 163149321) has the molecular formula C23H39FN4O5 and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID163149321
Molecular FormulaC23H39FN4O5
Molecular Weight470.59 g/mol
Exact Mass470.29
IUPAC NameN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(NCC1OC(CC(=O)N2CCN(C3CCCCN3)CC2)C(O)C1O)C1CCCC(F)C1
InChIInChI=1S/C23H39FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h15-19,21-22,25,30-31H,1-14H2,(H,26,32)
InChIKeySOPZHTJTTHTIEG-UHFFFAOYSA-N
XLogP-0.25
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 163152481
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]acetamide
CID 163173521
N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 163124896
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
CID 163153025
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
CID 163145946
5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163135787
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 163161433
2-cyclohexyloxy-N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 163169313
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-1-sulfonamide
CID 163158794
2-[3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
CID 163164563
2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
CID 163164565

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide (CID 163149321) is N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide is O=C(NCC1OC(CC(=O)N2CCN(C3CCCCN3)CC2)C(O)C1O)C1CCCC(F)C1.
What is the InChIKey of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is SOPZHTJTTHTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN4O5/c24-16-5-3-4-15(12-16)23(32)26-14-18-22(31)21(30)17(33-18)13-20(29)28-10-8-27(9-11-28)19-6-1-2-7-25-19/h15-19,21-22,25,30-31H,1-14H2,(H,26,32).
What are the key properties of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide?
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 470.59 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 163149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).