(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol

C25H31F3N2O4S — CID 153351273

IUPAC(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol
SMILESCN(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)CC[C@@H]1CC(O)[C@H](O)C(CO)O1
InChIInChI=1S/C25H31F3N2O4S/c1-29(12-9-17-14-20(32)24(33)21(15-31)34-17)10-4-11-30-18-5-2-3-6-22(18)35-23-8-7-16(13-19(23)30)25(26,27)28/h2-3,5-8,13,17,20-21,24,31-33H,4,9-12,14-15H2,1H3/t17-,20?,21?,24+/m1/s1
InChIKeyCGDGAEAOKFEZBO-KAHMTJTRSA-N
MW512.59 g/mol
LogP3.89
Rot. Bonds8

About (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol

(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol (PubChem CID 153351273) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol
PubChem CID153351273
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol
SMILESCN(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)CC[C@@H]1CC(O)[C@H](O)C(CO)O1
InChIInChI=1S/C25H31F3N2O4S/c1-29(12-9-17-14-20(32)24(33)21(15-31)34-17)10-4-11-30-18-5-2-3-6-22(18)35-23-8-7-16(13-19(23)30)25(26,27)28/h2-3,5-8,13,17,20-21,24,31-33H,4,9-12,14-15H2,1H3/t17-,20?,21?,24+/m1/s1
InChIKeyCGDGAEAOKFEZBO-KAHMTJTRSA-N
XLogP3.89
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propylamino]ethyl]oxane-3,4,5-triol
CID 139567020
methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
CID 68627838
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid
CID 71752654
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
1-methylpiperazine;10-propyl-2-(trifluoromethyl)phenothiazine
CID 143153499
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]oxane-2-carboxylic acid
CID 71316895
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol?
The IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol (CID 153351273) is (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol.
What is the SMILES notation for (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol?
The canonical SMILES for (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol is CN(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)CC[C@@H]1CC(O)[C@H](O)C(CO)O1.
What is the InChIKey of (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol?
The InChIKey is CGDGAEAOKFEZBO-KAHMTJTRSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-29(12-9-17-14-20(32)24(33)21(15-31)34-17)10-4-11-30-18-5-2-3-6-22(18)35-23-8-7-16(13-19(23)30)25(26,27)28/h2-3,5-8,13,17,20-21,24,31-33H,4,9-12,14-15H2,1H3/t17-,20?,21?,24+/m1/s1.
What are the key properties of (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol?
(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol has a molecular weight of 512.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol is sourced from PubChem (CID 153351273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).