2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid

C28H29F3N2O4S — CID 10392682

About 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10392682) has the molecular formula C28H29F3N2O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid
• PubChem CID: 10392682
• Molecular Formula: C28H29F3N2O4S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid
• SMILES: Cc1ccc([C@@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)cc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C28H29F3N2O4S/c1-16-7-8-19(14-22(16)37-27(3,4)26(35)36)20-6-5-13-33(15-20)25(34)23-17(2)32-24(38-23)18-9-11-21(12-10-18)28(29,30)31/h7-12,14,20H,5-6,13,15H2,1-4H3,(H,35,36)/t20-/m1/s1
• InChIKey: WGYNJHJHEBFBSN-HXUWFJFHSA-N
• XLogP: 6.71
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10392682) is 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid is Cc1ccc([C@@H]2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)cc1OC(C)(C)C(=O)O.

What is the InChIKey of 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid?

The InChIKey is WGYNJHJHEBFBSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F3N2O4S/c1-16-7-8-19(14-22(16)37-27(3,4)26(35)36)20-6-5-13-33(15-20)25(34)23-17(2)32-24(38-23)18-9-11-21(12-10-18)28(29,30)31/h7-12,14,20H,5-6,13,15H2,1-4H3,(H,35,36)/t20-/m1/s1.

What are the key properties of 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid?

2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 546.61 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).