4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C23H21F2N3O4S — CID 91171210

About 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 91171210) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 91171210
• Molecular Formula: C23H21F2N3O4S
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.12
• IUPAC Name: 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(Oc2ccc(C(=O)N(Cc3cc(F)cc(F)c3)c3nncs3)cc2)CC1
• InChI: InChI=1S/C23H21F2N3O4S/c24-17-9-14(10-18(25)11-17)12-28(23-27-26-13-33-23)21(29)15-1-5-19(6-2-15)32-20-7-3-16(4-8-20)22(30)31/h1-2,5-6,9-11,13,16,20H,3-4,7-8,12H2,(H,30,31)
• InChIKey: PEOLMQSJNNCCRP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 91171210) is 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc(C(=O)N(Cc3cc(F)cc(F)c3)c3nncs3)cc2)CC1.

What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is PEOLMQSJNNCCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c24-17-9-14(10-18(25)11-17)12-28(23-27-26-13-33-23)21(29)15-1-5-19(6-2-15)32-20-7-3-16(4-8-20)22(30)31/h1-2,5-6,9-11,13,16,20H,3-4,7-8,12H2,(H,30,31).

What are the key properties of 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91171210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).