5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol

C24H32FN3O4 — CID 74578196

IUPAC5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
SMILESCOc1ccccc1N1CCN(C2C(CNCc3ccc(F)cc3)OC(CO)C2O)CC1
InChIInChI=1S/C24H32FN3O4/c1-31-20-5-3-2-4-19(20)27-10-12-28(13-11-27)23-21(32-22(16-29)24(23)30)15-26-14-17-6-8-18(25)9-7-17/h2-9,21-24,26,29-30H,10-16H2,1H3
InChIKeyQJVQMIBWASXXAO-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.24
Rot. Bonds8

About 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol

5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol (PubChem CID 74578196) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
PubChem CID74578196
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Name5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
SMILESCOc1ccccc1N1CCN(C2C(CNCc3ccc(F)cc3)OC(CO)C2O)CC1
InChIInChI=1S/C24H32FN3O4/c1-31-20-5-3-2-4-19(20)27-10-12-28(13-11-27)23-21(32-22(16-29)24(23)30)15-26-14-17-6-8-18(25)9-7-17/h2-9,21-24,26,29-30H,10-16H2,1H3
InChIKeyQJVQMIBWASXXAO-UHFFFAOYSA-N
XLogP1.24
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162802704
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 28961954
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 74578184
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118812
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540
2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
CID 74577984
N-[(4-fluorophenyl)methyl]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42850815
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961861

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol?
The IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol (CID 74578196) is 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol is COc1ccccc1N1CCN(C2C(CNCc3ccc(F)cc3)OC(CO)C2O)CC1.
What is the InChIKey of 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol?
The InChIKey is QJVQMIBWASXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-31-20-5-3-2-4-19(20)27-10-12-28(13-11-27)23-21(32-22(16-29)24(23)30)15-26-14-17-6-8-18(25)9-7-17/h2-9,21-24,26,29-30H,10-16H2,1H3.
What are the key properties of 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol?
5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol has a molecular weight of 445.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 74578196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).