3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid

C28H26F5N3O3S — CID 138744638

About 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid

3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid (PubChem CID 138744638) has the molecular formula C28H26F5N3O3S and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid
• PubChem CID: 138744638
• Molecular Formula: C28H26F5N3O3S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.16
• IUPAC Name: 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid
• SMILES: COc1ccc(C(F)(F)F)cc1N1C(N2CCC(F)(c3ccc(F)cc3)CC2)=Nc2ccsc2[C@H]1CCC(=O)O
• InChI: InChI=1S/C28H26F5N3O3S/c1-39-23-8-4-18(28(31,32)33)16-22(23)36-21(7-9-24(37)38)25-20(10-15-40-25)34-26(36)35-13-11-27(30,12-14-35)17-2-5-19(29)6-3-17/h2-6,8,10,15-16,21H,7,9,11-14H2,1H3,(H,37,38)/t21-/m1/s1
• InChIKey: XJKQRKMMZZBOLH-OAQYLSRUSA-N
• XLogP: 7.29
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid?

The IUPAC name of 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid (CID 138744638) is 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid?

The canonical SMILES for 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid is COc1ccc(C(F)(F)F)cc1N1C(N2CCC(F)(c3ccc(F)cc3)CC2)=Nc2ccsc2[C@H]1CCC(=O)O.

What is the InChIKey of 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid?

The InChIKey is XJKQRKMMZZBOLH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26F5N3O3S/c1-39-23-8-4-18(28(31,32)33)16-22(23)36-21(7-9-24(37)38)25-20(10-15-40-25)34-26(36)35-13-11-27(30,12-14-35)17-2-5-19(29)6-3-17/h2-6,8,10,15-16,21H,7,9,11-14H2,1H3,(H,37,38)/t21-/m1/s1.

What are the key properties of 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid?

3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid has a molecular weight of 579.59 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-2-[4-fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 138744638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).