2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C26H30F3N3O3 — CID 162795933

About 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 162795933) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 162795933
• Molecular Formula: C26H30F3N3O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1
• InChI: InChI=1S/C26H30F3N3O3/c1-16-24(17(2)32(31-16)21-9-6-19(7-10-21)26(27,28)29)18-5-8-20(13-18)30-22(33)14-25(15-23(34)35)11-3-4-12-25/h5-10,18,20H,3-4,11-15H2,1-2H3,(H,30,33)(H,34,35)/t18-,20+/m0/s1
• InChIKey: VERLJHRTWSOIEL-AZUAARDMSA-N
• XLogP: 5.46
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 162795933) is 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1.

What is the InChIKey of 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is VERLJHRTWSOIEL-AZUAARDMSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-16-24(17(2)32(31-16)21-9-6-19(7-10-21)26(27,28)29)18-5-8-20(13-18)30-22(33)14-25(15-23(34)35)11-3-4-12-25/h5-10,18,20H,3-4,11-15H2,1-2H3,(H,30,33)(H,34,35)/t18-,20+/m0/s1.

What are the key properties of 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 162795933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).