(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol

C24H29F3N2O5S — CID 139567020

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol
SMILESOC[C@H]1OC(CCNCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29F3N2O5S/c25-24(26,27)14-6-7-20-16(12-14)29(15-4-1-2-5-19(15)35-20)11-3-9-28-10-8-17-21(31)23(33)22(32)18(13-30)34-17/h1-2,4-7,12,17-18,21-23,28,30-33H,3,8-11,13H2/t17?,18-,21+,22-,23-/m1/s1
InChIKeyLIXGWAQQCYNRNL-JQACFINFSA-N
MW514.57 g/mol
LogP2.52
Rot. Bonds8

About (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol (PubChem CID 139567020) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol
PubChem CID139567020
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol
SMILESOC[C@H]1OC(CCNCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29F3N2O5S/c25-24(26,27)14-6-7-20-16(12-14)29(15-4-1-2-5-19(15)35-20)11-3-9-28-10-8-17-21(31)23(33)22(32)18(13-30)34-17/h1-2,4-7,12,17-18,21-23,28,30-33H,3,8-11,13H2/t17?,18-,21+,22-,23-/m1/s1
InChIKeyLIXGWAQQCYNRNL-JQACFINFSA-N
XLogP2.52
TPSA105.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol (CID 139567020) is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol is OC[C@H]1OC(CCNCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol?
The InChIKey is LIXGWAQQCYNRNL-JQACFINFSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c25-24(26,27)14-6-7-20-16(12-14)29(15-4-1-2-5-19(15)35-20)11-3-9-28-10-8-17-21(31)23(33)22(32)18(13-30)34-17/h1-2,4-7,12,17-18,21-23,28,30-33H,3,8-11,13H2/t17?,18-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol has a molecular weight of 514.57 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol is sourced from PubChem (CID 139567020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).