4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C28H23F3N4O5S — CID 90654929

About 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90654929) has the molecular formula C28H23F3N4O5S and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 90654929
• Molecular Formula: C28H23F3N4O5S
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.13
• IUPAC Name: 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(NC1CCC(C(=O)O)CC1)c1ncc(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)s1
• InChI: InChI=1S/C28H23F3N4O5S/c29-28(30,31)22-21(35-25(40-22)16-4-2-1-3-5-16)23(36)33-18-10-6-15(7-11-18)20-14-32-26(41-20)24(37)34-19-12-8-17(9-13-19)27(38)39/h1-7,10-11,14,17,19H,8-9,12-13H2,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: VNXMUOVJCDBPFV-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90654929) is 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1ncc(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)s1.

What is the InChIKey of 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is VNXMUOVJCDBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O5S/c29-28(30,31)22-21(35-25(40-22)16-4-2-1-3-5-16)23(36)33-18-10-6-15(7-11-18)20-14-32-26(41-20)24(37)34-19-12-8-17(9-13-19)27(38)39/h1-7,10-11,14,17,19H,8-9,12-13H2,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 584.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,3-thiazole-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90654929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).