4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C26H25F5N4O5 — CID 118383663

About 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383663) has the molecular formula C26H25F5N4O5 and a molecular weight of 568.50 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383663
• Molecular Formula: C26H25F5N4O5
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1noc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C26H25F5N4O5/c1-13-22(14(2)40-33-13)21(36)12-34(11-15-7-17(27)9-18(28)8-15)24(37)20-10-32-35(23(20)26(29,30)31)19-5-3-16(4-6-19)25(38)39/h7-10,16,19H,3-6,11-12H2,1-2H3,(H,38,39)
• InChIKey: VIYNWIFPLSIARH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 118.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383663) is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1noc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is VIYNWIFPLSIARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O5/c1-13-22(14(2)40-33-13)21(36)12-34(11-15-7-17(27)9-18(28)8-15)24(37)20-10-32-35(23(20)26(29,30)31)19-5-3-16(4-6-19)25(38)39/h7-10,16,19H,3-6,11-12H2,1-2H3,(H,38,39).

What are the key properties of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 568.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).