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

C30H33ClF3N3O4S — CID 87223955

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

(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate (PubChem CID 87223955) has the molecular formula C30H33ClF3N3O4S and a molecular weight of 624.13 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate
• PubChem CID: 87223955
• Molecular Formula: C30H33ClF3N3O4S
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate
• SMILES: CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCCC(=O)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C30H33ClF3N3O4S/c1-4-21-22(19-12-15-37(16-13-19)14-6-9-26(38)41-29(39)30(32,33)34)7-5-8-23(21)28-36-35-27(42-28)20-10-11-25(24(31)17-20)40-18(2)3/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3
• InChIKey: JXDLSHNWTCGHMB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate (CID 87223955) is (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate is CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCCC(=O)OC(=O)C(F)(F)F)CC1.

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

The InChIKey is JXDLSHNWTCGHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4S/c1-4-21-22(19-12-15-37(16-13-19)14-6-9-26(38)41-29(39)30(32,33)34)7-5-8-23(21)28-36-35-27(42-28)20-10-11-25(24(31)17-20)40-18(2)3/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3.

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

(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate has a molecular weight of 624.13 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 87223955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).