1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C25H28F3N3O2S — CID 66835928

IUPAC1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCN1CCC(OC(c2cccc(N3CCC(O)(C(F)(F)F)C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H28F3N3O2S/c1-30-12-9-19(10-13-30)33-22(23-29-20-7-2-3-8-21(20)34-23)17-5-4-6-18(15-17)31-14-11-24(32,16-31)25(26,27)28/h2-8,15,19,22,32H,9-14,16H2,1H3
InChIKeyLSVCFNPMABBBJL-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.00
Rot. Bonds5

About 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 66835928) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID66835928
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCN1CCC(OC(c2cccc(N3CCC(O)(C(F)(F)F)C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H28F3N3O2S/c1-30-12-9-19(10-13-30)33-22(23-29-20-7-2-3-8-21(20)34-23)17-5-4-6-18(15-17)31-14-11-24(32,16-31)25(26,27)28/h2-8,15,19,22,32H,9-14,16H2,1H3
InChIKeyLSVCFNPMABBBJL-UHFFFAOYSA-N
XLogP5.00
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 66835928) is 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol is CN1CCC(OC(c2cccc(N3CCC(O)(C(F)(F)F)C3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is LSVCFNPMABBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-30-12-9-19(10-13-30)33-22(23-29-20-7-2-3-8-21(20)34-23)17-5-4-6-18(15-17)31-14-11-24(32,16-31)25(26,27)28/h2-8,15,19,22,32H,9-14,16H2,1H3.
What are the key properties of 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 491.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 66835928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).