1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H28ClFN2O3 — CID 51352007

About 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51352007) has the molecular formula C30H28ClFN2O3 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51352007
• Molecular Formula: C30H28ClFN2O3
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1c(F)cccc1Cl
• InChI: InChI=1S/C30H28ClFN2O3/c1-18(6-15-24-25(31)4-3-5-26(24)32)33-27-19(2)34-37-28(27)22-9-7-20(8-10-22)21-11-13-23(14-12-21)30(16-17-30)29(35)36/h3-5,7-14,18,33H,6,15-17H2,1-2H3,(H,35,36)
• InChIKey: WCEAXTRFKXPONV-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51352007) is 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1c(F)cccc1Cl.

What is the InChIKey of 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is WCEAXTRFKXPONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O3/c1-18(6-15-24-25(31)4-3-5-26(24)32)33-27-19(2)34-37-28(27)22-9-7-20(8-10-22)21-11-13-23(14-12-21)30(16-17-30)29(35)36/h3-5,7-14,18,33H,6,15-17H2,1-2H3,(H,35,36).

What are the key properties of 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.02 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51352007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).