(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol

C19H30FN3O3 — CID 28961891

IUPAC(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN3O3/c1-13(2)21-11-16-18(19(25)17(12-24)26-16)23-9-7-22(8-10-23)15-5-3-14(20)4-6-15/h3-6,13,16-19,21,24-25H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyYVGUXBJYSXACLH-YDZRNGNQSA-N
MW367.47 g/mol
LogP0.43
Rot. Bonds6

About (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol

(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol (PubChem CID 28961891) has the molecular formula C19H30FN3O3 and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
PubChem CID28961891
Molecular FormulaC19H30FN3O3
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN3O3/c1-13(2)21-11-16-18(19(25)17(12-24)26-16)23-9-7-22(8-10-23)15-5-3-14(20)4-6-15/h3-6,13,16-19,21,24-25H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyYVGUXBJYSXACLH-YDZRNGNQSA-N
XLogP0.43
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961865
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
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74578039
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 74578149
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
CID 74578196
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-propan-2-ylurea
CID 28961554

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol (CID 28961891) is (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol is CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The InChIKey is YVGUXBJYSXACLH-YDZRNGNQSA-N. The full InChI is InChI=1S/C19H30FN3O3/c1-13(2)21-11-16-18(19(25)17(12-24)26-16)23-9-7-22(8-10-23)15-5-3-14(20)4-6-15/h3-6,13,16-19,21,24-25H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol has a molecular weight of 367.47 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).