4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid

C23H21F3N4O5 — CID 46244020

About 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid

4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid (PubChem CID 46244020) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 46244020
• Molecular Formula: C23H21F3N4O5
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.15
• IUPAC Name: 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2ccc(OC(F)F)cc2)o1
• InChI: InChI=1S/C23H21F3N4O5/c24-17-11-14(12-1-3-13(4-2-12)21(32)33)5-10-18(17)28-19(31)20-29-30-23(35-20)27-15-6-8-16(9-7-15)34-22(25)26/h5-13,22H,1-4H2,(H,27,30)(H,28,31)(H,32,33)
• InChIKey: HNRGZRJAFVLINN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid (CID 46244020) is 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2ccc(OC(F)F)cc2)o1.

What is the InChIKey of 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid?

The InChIKey is HNRGZRJAFVLINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c24-17-11-14(12-1-3-13(4-2-12)21(32)33)5-10-18(17)28-19(31)20-29-30-23(35-20)27-15-6-8-16(9-7-15)34-22(25)26/h5-13,22H,1-4H2,(H,27,30)(H,28,31)(H,32,33).

What are the key properties of 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid?

4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[4-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46244020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).