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

C24H29F3N4O5 — CID 155453686

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

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid (PubChem CID 155453686) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-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]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
• PubChem CID: 155453686
• Molecular Formula: C24H29F3N4O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.21
• IUPAC Name: (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
• SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C(F)(F)F)cc3)n2)[C@H]1NC(C)=O
• InChI: InChI=1S/C24H29F3N4O5/c1-4-17(5-2)35-19-11-15(23(33)34)10-18(21(19)29-13(3)32)28-12-20-30-22(36-31-20)14-6-8-16(9-7-14)24(25,26)27/h6-9,11,17-19,21,28H,4-5,10,12H2,1-3H3,(H,29,32)(H,33,34)/t18-,19+,21+/m0/s1
• InChIKey: QTEKYAAZWOZDRM-QKNQBKEWSA-N
• XLogP: 3.71
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-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]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid (CID 155453686) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-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]-1,2,4-oxadiazol-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]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C(F)(F)F)cc3)n2)[C@H]1NC(C)=O.

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

The InChIKey is QTEKYAAZWOZDRM-QKNQBKEWSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-4-17(5-2)35-19-11-15(23(33)34)10-18(21(19)29-13(3)32)28-12-20-30-22(36-31-20)14-6-8-16(9-7-14)24(25,26)27/h6-9,11,17-19,21,28H,4-5,10,12H2,1-3H3,(H,29,32)(H,33,34)/t18-,19+,21+/m0/s1.

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

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 510.51 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).