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

C24H29ClF3N3O3 — CID 28961938

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C24H29ClF3N3O3/c25-18-5-1-3-16(11-18)13-29-14-20-22(23(33)21(15-32)34-20)31-9-7-30(8-10-31)19-6-2-4-17(12-19)24(26,27)28/h1-6,11-12,20-23,29,32-33H,7-10,13-15H2/t20-,21+,22+,23-/m1/s1
InChIKeyXTMSCOKPLFPWQV-WZYRSQIMSA-N
MW499.96 g/mol
LogP2.76
Rot. Bonds7

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

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 28961938) has the molecular formula C24H29ClF3N3O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
PubChem CID28961938
Molecular FormulaC24H29ClF3N3O3
Molecular Weight499.96 g/mol
Exact Mass499.18
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C24H29ClF3N3O3/c25-18-5-1-3-16(11-18)13-29-14-20-22(23(33)21(15-32)34-20)31-9-7-30(8-10-31)19-6-2-4-17(12-19)24(26,27)28/h1-6,11-12,20-23,29,32-33H,7-10,13-15H2/t20-,21+,22+,23-/m1/s1
InChIKeyXTMSCOKPLFPWQV-WZYRSQIMSA-N
XLogP2.76
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961854
(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)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
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-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 45361290
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961360
(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961895
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961926
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961929
(2S,3S,4R,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961935
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961941

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 28961938) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]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-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is XTMSCOKPLFPWQV-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H29ClF3N3O3/c25-18-5-1-3-16(11-18)13-29-14-20-22(23(33)21(15-32)34-20)31-9-7-30(8-10-31)19-6-2-4-17(12-19)24(26,27)28/h1-6,11-12,20-23,29,32-33H,7-10,13-15H2/t20-,21+,22+,23-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 499.96 g/mol, XLogP of 2.76, 7 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-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).