tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C28H33F3N4O3 — CID 167190375

About tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 167190375) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 167190375
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C4=CCNCC4)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H33F3N4O3/c1-27(2,3)38-26(37)35-16-14-34(15-17-35)24-9-8-22(18-23(24)28(29,30)31)33-25(36)21-6-4-19(5-7-21)20-10-12-32-13-11-20/h4-10,18,32H,11-17H2,1-3H3,(H,33,36)
• InChIKey: JEBRJXXLYJIDFO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 167190375) is tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C4=CCNCC4)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is JEBRJXXLYJIDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-27(2,3)38-26(37)35-16-14-34(15-17-35)24-9-8-22(18-23(24)28(29,30)31)33-25(36)21-6-4-19(5-7-21)20-10-12-32-13-11-20/h4-10,18,32H,11-17H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167190375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).