[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C22H25F3N2OS — CID 11189393

IUPAC[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H25F3N2OS/c1-13-17(19(28)27-12-21(4)10-16(27)9-20(2,3)11-21)29-18(26-13)14-5-7-15(8-6-14)22(23,24)25/h5-8,16H,9-12H2,1-4H3
InChIKeyOSYQBPIFCOPZNK-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.18
Rot. Bonds2

About [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 11189393) has the molecular formula C22H25F3N2OS and a molecular weight of 422.52 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID11189393
Molecular FormulaC22H25F3N2OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H25F3N2OS/c1-13-17(19(28)27-12-21(4)10-16(27)9-20(2,3)11-21)29-18(26-13)14-5-7-15(8-6-14)22(23,24)25/h5-8,16H,9-12H2,1-4H3
InChIKeyOSYQBPIFCOPZNK-UHFFFAOYSA-N
XLogP6.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 11189393) is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is OSYQBPIFCOPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2OS/c1-13-17(19(28)27-12-21(4)10-16(27)9-20(2,3)11-21)29-18(26-13)14-5-7-15(8-6-14)22(23,24)25/h5-8,16H,9-12H2,1-4H3.
What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 422.52 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 11189393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).