(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol

C19H25F3N2O3S — CID 144662338

IUPAC(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
SMILESCOc1ccc(CC[C@H]([C@@H]2C[C@H](O)[C@H]3N=C(N(C)C)S[C@H]3O2)C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O3S/c1-24(2)18-23-16-14(25)10-15(27-17(16)28-18)13(19(20,21)22)9-6-11-4-7-12(26-3)8-5-11/h4-5,7-8,13-17,25H,6,9-10H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyWQULHWURNJHFIT-DRRXZNNHSA-N
MW418.48 g/mol
LogP3.32
Rot. Bonds5

About (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol

(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 144662338) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID144662338
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
SMILESCOc1ccc(CC[C@H]([C@@H]2C[C@H](O)[C@H]3N=C(N(C)C)S[C@H]3O2)C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O3S/c1-24(2)18-23-16-14(25)10-15(27-17(16)28-18)13(19(20,21)22)9-6-11-4-7-12(26-3)8-5-11/h4-5,7-8,13-17,25H,6,9-10H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyWQULHWURNJHFIT-DRRXZNNHSA-N
XLogP3.32
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol (CID 144662338) is (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol is COc1ccc(CC[C@H]([C@@H]2C[C@H](O)[C@H]3N=C(N(C)C)S[C@H]3O2)C(F)(F)F)cc1.
What is the InChIKey of (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is WQULHWURNJHFIT-DRRXZNNHSA-N. The full InChI is InChI=1S/C19H25F3N2O3S/c1-24(2)18-23-16-14(25)10-15(27-17(16)28-18)13(19(20,21)22)9-6-11-4-7-12(26-3)8-5-11/h4-5,7-8,13-17,25H,6,9-10H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol?
(3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 418.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-2-(dimethylamino)-5-[(2R)-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 144662338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).