[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C28H29F3N4O3S — CID 3715646

About [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 3715646) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 3715646
• Molecular Formula: C28H29F3N4O3S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)n3)CC2)cc1
• InChI: InChI=1S/C28H29F3N4O3S/c1-38-21-8-6-20(7-9-21)33-14-16-35(17-15-33)27(37)24-18-39-25(32-24)19-10-12-34(13-11-19)26(36)22-4-2-3-5-23(22)28(29,30)31/h2-9,18-19H,10-17H2,1H3
• InChIKey: VJTDJPJGIULBNS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 3715646) is [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)n3)CC2)cc1.

What is the InChIKey of [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The InChIKey is VJTDJPJGIULBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3S/c1-38-21-8-6-20(7-9-21)33-14-16-35(17-15-33)27(37)24-18-39-25(32-24)19-10-12-34(13-11-19)26(36)22-4-2-3-5-23(22)28(29,30)31/h2-9,18-19H,10-17H2,1H3.

What are the key properties of [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 558.63 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3715646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).