3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

C27H33F3N2O4S — CID 176789651

About 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (PubChem CID 176789651) has the molecular formula C27H33F3N2O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789651
• Molecular Formula: C27H33F3N2O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)N2CC[C@@H](C(F)(F)F)CC2=O)cs1
• InChI: InChI=1S/C27H33F3N2O4S/c1-15(2)10-21(32-9-8-19(12-23(32)33)27(28,29)30)26(36)31-20(13-24(34)35)18-11-22(37-14-18)25-16(3)6-5-7-17(25)4/h5-7,11,14-15,19-21H,8-10,12-13H2,1-4H3,(H,31,36)(H,34,35)/t19-,20?,21?/m1/s1
• InChIKey: ILXCWQBDVGHMJH-QNGMFEMESA-N
• XLogP: 5.88
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The IUPAC name of 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (CID 176789651) is 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The canonical SMILES for 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)N2CC[C@@H](C(F)(F)F)CC2=O)cs1.

What is the InChIKey of 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The InChIKey is ILXCWQBDVGHMJH-QNGMFEMESA-N. The full InChI is InChI=1S/C27H33F3N2O4S/c1-15(2)10-21(32-9-8-19(12-23(32)33)27(28,29)30)26(36)31-20(13-24(34)35)18-11-22(37-14-18)25-16(3)6-5-7-17(25)4/h5-7,11,14-15,19-21H,8-10,12-13H2,1-4H3,(H,31,36)(H,34,35)/t19-,20?,21?/m1/s1.

What are the key properties of 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid has a molecular weight of 538.63 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).