(2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate

C32H35ClF3N3O4 — CID 89350362

About (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate

(2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate (PubChem CID 89350362) has the molecular formula C32H35ClF3N3O4 and a molecular weight of 618.10 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate
• PubChem CID: 89350362
• Molecular Formula: C32H35ClF3N3O4
• Molecular Weight: 618.10 g/mol
• Exact Mass: 617.23
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate
• SMILES: CCc1c(-c2cnc(-c3ccc(OC(C)C)c(Cl)c3)nc2)cccc1C1CCN(CCCC(=O)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C32H35ClF3N3O4/c1-4-24-25(21-12-15-39(16-13-21)14-6-9-29(40)43-31(41)32(34,35)36)7-5-8-26(24)23-18-37-30(38-19-23)22-10-11-28(27(33)17-22)42-20(2)3/h5,7-8,10-11,17-21H,4,6,9,12-16H2,1-3H3
• InChIKey: RDDLYXYTFAPUKI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.10
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate (CID 89350362) is (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate is CCc1c(-c2cnc(-c3ccc(OC(C)C)c(Cl)c3)nc2)cccc1C1CCN(CCCC(=O)OC(=O)C(F)(F)F)CC1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate?

The InChIKey is RDDLYXYTFAPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O4/c1-4-24-25(21-12-15-39(16-13-21)14-6-9-29(40)43-31(41)32(34,35)36)7-5-8-26(24)23-18-37-30(38-19-23)22-10-11-28(27(33)17-22)42-20(2)3/h5,7-8,10-11,17-21H,4,6,9,12-16H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate?

(2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate has a molecular weight of 618.10 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 89350362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).