[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate

C26H28F3N3O4 — CID 154036284

About [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate

[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate (PubChem CID 154036284) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate.

Molecular Properties

• Compound Name: [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
• PubChem CID: 154036284
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
• SMILES: CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NOC(=O)CC)cc1
• InChI: InChI=1S/C26H28F3N3O4/c1-5-7-22(18-8-10-19(11-9-18)25(34)31-36-23(33)6-2)35-21-12-16(3)24(17(4)13-21)32-15-20(14-30-32)26(27,28)29/h8-15,22H,5-7H2,1-4H3,(H,31,34)/t22-/m0/s1
• InChIKey: SKWWPAUGEYXXRF-QFIPXVFZSA-N
• XLogP: 6.03
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate?

The IUPAC name of [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate (CID 154036284) is [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate.

What is the SMILES notation for [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate?

The canonical SMILES for [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate is CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NOC(=O)CC)cc1.

What is the InChIKey of [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate?

The InChIKey is SKWWPAUGEYXXRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-5-7-22(18-8-10-19(11-9-18)25(34)31-36-23(33)6-2)35-21-12-16(3)24(17(4)13-21)32-15-20(14-30-32)26(27,28)29/h8-15,22H,5-7H2,1-4H3,(H,31,34)/t22-/m0/s1.

What are the key properties of [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate?

[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate has a molecular weight of 503.52 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate is sourced from PubChem (CID 154036284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).