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

C31H29F3N2O3 — CID 51351890

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

1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351890) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51351890
• Molecular Formula: C31H29F3N2O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H29F3N2O3/c1-19(6-7-21-4-3-5-26(18-21)31(32,33)34)35-27-20(2)36-39-28(27)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(37)38/h3-5,8-15,18-19,35H,6-7,16-17H2,1-2H3,(H,37,38)
• InChIKey: TWWVRWTUYPURCG-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351890) is 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1cccc(C(F)(F)F)c1.

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

The InChIKey is TWWVRWTUYPURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-19(6-7-21-4-3-5-26(18-21)31(32,33)34)35-27-20(2)36-39-28(27)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(37)38/h3-5,8-15,18-19,35H,6-7,16-17H2,1-2H3,(H,37,38).

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

1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).