(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C25H27F6N3O3S — CID 11342013

IUPAC(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCOc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc2s1
InChIInChI=1S/C25H27F6N3O3S/c1-16-32-22-13-20(2-3-23(22)38-16)37-15-19(35)14-34-6-4-33(5-7-34)8-9-36-21-11-17(24(26,27)28)10-18(12-21)25(29,30)31/h2-3,10-13,19,35H,4-9,14-15H2,1H3/t19-/m1/s1
InChIKeyVKWFULSNZYOQFY-LJQANCHMSA-N
MW563.56 g/mol
LogP5.08
Rot. Bonds9

About (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 11342013) has the molecular formula C25H27F6N3O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID11342013
Molecular FormulaC25H27F6N3O3S
Molecular Weight563.56 g/mol
Exact Mass563.17
IUPAC Name(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCOc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc2s1
InChIInChI=1S/C25H27F6N3O3S/c1-16-32-22-13-20(2-3-23(22)38-16)37-15-19(35)14-34-6-4-33(5-7-34)8-9-36-21-11-17(24(26,27)28)10-18(12-21)25(29,30)31/h2-3,10-13,19,35H,4-9,14-15H2,1H3/t19-/m1/s1
InChIKeyVKWFULSNZYOQFY-LJQANCHMSA-N
XLogP5.08
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 11342013) is (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCOc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is VKWFULSNZYOQFY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27F6N3O3S/c1-16-32-22-13-20(2-3-23(22)38-16)37-15-19(35)14-34-6-4-33(5-7-34)8-9-36-21-11-17(24(26,27)28)10-18(12-21)25(29,30)31/h2-3,10-13,19,35H,4-9,14-15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
(2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 563.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 11342013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).