(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid

C25H30F3N3O5 — CID 155453697

About (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid (PubChem CID 155453697) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
• PubChem CID: 155453697
• Molecular Formula: C25H30F3N3O5
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.21
• IUPAC Name: (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
• SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(C(F)(F)F)cc3)on2)[C@H]1NC(C)=O
• InChI: InChI=1S/C25H30F3N3O5/c1-4-19(5-2)35-22-11-16(24(33)34)10-20(23(22)30-14(3)32)29-13-18-12-21(36-31-18)15-6-8-17(9-7-15)25(26,27)28/h6-9,11-12,19-20,22-23,29H,4-5,10,13H2,1-3H3,(H,30,32)(H,33,34)/t20-,22+,23+/m0/s1
• InChIKey: QLWYWWQSXFEQMU-MDNUFGMLSA-N
• XLogP: 4.31
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid (CID 155453697) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(C(F)(F)F)cc3)on2)[C@H]1NC(C)=O.

What is the InChIKey of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid?

The InChIKey is QLWYWWQSXFEQMU-MDNUFGMLSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-4-19(5-2)35-22-11-16(24(33)34)10-20(23(22)30-14(3)32)29-13-18-12-21(36-31-18)15-6-8-17(9-7-15)25(26,27)28/h6-9,11-12,19-20,22-23,29H,4-5,10,13H2,1-3H3,(H,30,32)(H,33,34)/t20-,22+,23+/m0/s1.

What are the key properties of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid?

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).