(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol

C23H34F3N3O3 — CID 28961935

IUPAC(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCCCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C23H34F3N3O3/c24-23(25,26)16-5-4-8-18(13-16)28-9-11-29(12-10-28)21-19(32-20(15-30)22(21)31)14-27-17-6-2-1-3-7-17/h4-5,8,13,17,19-22,27,30-31H,1-3,6-7,9-12,14-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyYNZQITHTFRSPPM-CLAROIROSA-N
MW457.54 g/mol
LogP2.24
Rot. Bonds6

About (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol

(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 28961935) has the molecular formula C23H34F3N3O3 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
PubChem CID28961935
Molecular FormulaC23H34F3N3O3
Molecular Weight457.54 g/mol
Exact Mass457.26
IUPAC Name(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCCCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C23H34F3N3O3/c24-23(25,26)16-5-4-8-18(13-16)28-9-11-29(12-10-28)21-19(32-20(15-30)22(21)31)14-27-17-6-2-1-3-7-17/h4-5,8,13,17,19-22,27,30-31H,1-3,6-7,9-12,14-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyYNZQITHTFRSPPM-CLAROIROSA-N
XLogP2.24
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 45361289
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
CID 28961881
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
CID 28961883
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961893
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961897
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961907
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
CID 28961923
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961944
1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
CID 28962327
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 45361284

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 28961935) is (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is OC[C@@H]1O[C@H](CNC2CCCCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is YNZQITHTFRSPPM-CLAROIROSA-N. The full InChI is InChI=1S/C23H34F3N3O3/c24-23(25,26)16-5-4-8-18(13-16)28-9-11-29(12-10-28)21-19(32-20(15-30)22(21)31)14-27-17-6-2-1-3-7-17/h4-5,8,13,17,19-22,27,30-31H,1-3,6-7,9-12,14-15H2/t19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 457.54 g/mol, XLogP of 2.24, 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)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).