methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate

C26H26F3NO4S — CID 67486822

About methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 67486822) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
• PubChem CID: 67486822
• Molecular Formula: C26H26F3NO4S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.15
• IUPAC Name: methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1ccc([C@@H](C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
• InChI: InChI=1S/C26H26F3NO4S/c1-15-13-20(14-16(2)24(15)18-5-7-19(8-6-18)26(27,28)29)34-17(3)21-9-10-22(35-21)25(32)30-12-11-23(31)33-4/h5-10,13-14,17H,11-12H2,1-4H3,(H,30,32)/t17-/m1/s1
• InChIKey: ZSZHYYUFNLWXCL-QGZVFWFLSA-N
• XLogP: 6.48
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate (CID 67486822) is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc([C@@H](C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1.

What is the InChIKey of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate?

The InChIKey is ZSZHYYUFNLWXCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-15-13-20(14-16(2)24(15)18-5-7-19(8-6-18)26(27,28)29)34-17(3)21-9-10-22(35-21)25(32)30-12-11-23(31)33-4/h5-10,13-14,17H,11-12H2,1-4H3,(H,30,32)/t17-/m1/s1.

What are the key properties of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate?

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 505.56 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).