1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C22H21F3N2O2S — CID 166010509

IUPAC1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILES[2H]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O2S/c23-22(24,25)16-5-7-18(8-6-16)29-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27)20-11-26-14-30-20/h1-8,11,14,17,21,28H,9-10,12-13H2/i21D
InChIKeyLWOUJTQFECOTHJ-KRLANHAZSA-N
MW435.49 g/mol
LogP4.55
Rot. Bonds6

About 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 166010509) has the molecular formula C22H21F3N2O2S and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID166010509
Molecular FormulaC22H21F3N2O2S
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC Name1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILES[2H]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O2S/c23-22(24,25)16-5-7-18(8-6-16)29-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27)20-11-26-14-30-20/h1-8,11,14,17,21,28H,9-10,12-13H2/i21D
InChIKeyLWOUJTQFECOTHJ-KRLANHAZSA-N
XLogP4.55
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 166010509) is 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is [2H]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is LWOUJTQFECOTHJ-KRLANHAZSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c23-22(24,25)16-5-7-18(8-6-16)29-13-17(28)12-27-10-9-15-3-1-2-4-19(15)21(27)20-11-26-14-30-20/h1-8,11,14,17,21,28H,9-10,12-13H2/i21D.
What are the key properties of 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 435.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-deuterio-1-(1,3-thiazol-5-yl)-3,4-dihydroisoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 166010509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).