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

C22H32F3N3O4 — CID 28961929

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C22H32F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)27-6-8-28(9-7-27)20-18(32-19(14-29)21(20)30)13-26-16-4-10-31-11-5-16/h1-3,12,16,18-21,26,29-30H,4-11,13-14H2/t18-,19+,20+,21-/m1/s1
InChIKeyKFCFCGSFGRBASK-IVAOSVALSA-N
MW459.51 g/mol
LogP1.09
Rot. Bonds6

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 28961929) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
PubChem CID28961929
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O
InChIInChI=1S/C22H32F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)27-6-8-28(9-7-27)20-18(32-19(14-29)21(20)30)13-26-16-4-10-31-11-5-16/h1-3,12,16,18-21,26,29-30H,4-11,13-14H2/t18-,19+,20+,21-/m1/s1
InChIKeyKFCFCGSFGRBASK-IVAOSVALSA-N
XLogP1.09
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 28961929) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is KFCFCGSFGRBASK-IVAOSVALSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)27-6-8-28(9-7-27)20-18(32-19(14-29)21(20)30)13-26-16-4-10-31-11-5-16/h1-3,12,16,18-21,26,29-30H,4-11,13-14H2/t18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 459.51 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).