3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol

C27H29F5N2OS — CID 123260400

About 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol

3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol (PubChem CID 123260400) has the molecular formula C27H29F5N2OS and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
• PubChem CID: 123260400
• Molecular Formula: C27H29F5N2OS
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
• SMILES: CC(C)CCC(O)(c1ccc(F)cc1F)C(C)N1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1
• InChI: InChI=1S/C27H29F5N2OS/c1-16(2)9-11-26(35,21-8-7-20(28)14-22(21)29)17(3)34-12-10-23-24(15-34)36-25(33-23)18-5-4-6-19(13-18)27(30,31)32/h4-8,13-14,16-17,35H,9-12,15H2,1-3H3
• InChIKey: DTSRCBSCKXFKQQ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 36.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The IUPAC name of 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol (CID 123260400) is 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol.

What is the SMILES notation for 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The canonical SMILES for 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol is CC(C)CCC(O)(c1ccc(F)cc1F)C(C)N1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1.

What is the InChIKey of 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The InChIKey is DTSRCBSCKXFKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N2OS/c1-16(2)9-11-26(35,21-8-7-20(28)14-22(21)29)17(3)34-12-10-23-24(15-34)36-25(33-23)18-5-4-6-19(13-18)27(30,31)32/h4-8,13-14,16-17,35H,9-12,15H2,1-3H3.

What are the key properties of 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol has a molecular weight of 524.60 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol is sourced from PubChem (CID 123260400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).