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

C20H30F3N3O3 — CID 28961941

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N3O3/c1-13(2)24-11-16-18(19(28)17(12-27)29-16)26-8-6-25(7-9-26)15-5-3-4-14(10-15)20(21,22)23/h3-5,10,13,16-19,24,27-28H,6-9,11-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyDMMFDBRKQSQNHT-YDZRNGNQSA-N
MW417.47 g/mol
LogP1.31
Rot. Bonds6

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 28961941) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
PubChem CID28961941
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N3O3/c1-13(2)24-11-16-18(19(28)17(12-27)29-16)26-8-6-25(7-9-26)15-5-3-4-14(10-15)20(21,22)23/h3-5,10,13,16-19,24,27-28H,6-9,11-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyDMMFDBRKQSQNHT-YDZRNGNQSA-N
XLogP1.31
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 28961941) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-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-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is DMMFDBRKQSQNHT-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H30F3N3O3/c1-13(2)24-11-16-18(19(28)17(12-27)29-16)26-8-6-25(7-9-26)15-5-3-4-14(10-15)20(21,22)23/h3-5,10,13,16-19,24,27-28H,6-9,11-12H2,1-2H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 417.47 g/mol, XLogP of 1.31, 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)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).