tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate

C31H36F3N5O4 — CID 123966258

About tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate (PubChem CID 123966258) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate
• PubChem CID: 123966258
• Molecular Formula: C31H36F3N5O4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate
• SMILES: COC(=O)c1cccc(CCc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C31H36F3N5O4/c1-20-17-23(38-13-15-39(16-14-38)29(41)43-30(2,3)4)10-12-25(20)36-28-35-19-24(31(32,33)34)26(37-28)11-9-21-7-6-8-22(18-21)27(40)42-5/h6-8,10,12,17-19H,9,11,13-16H2,1-5H3,(H,35,36,37)
• InChIKey: WYCYJMHJHMJJRC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate (CID 123966258) is tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate is COC(=O)c1cccc(CCc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)ncc2C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate?

The InChIKey is WYCYJMHJHMJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-20-17-23(38-13-15-39(16-14-38)29(41)43-30(2,3)4)10-12-25(20)36-28-35-19-24(31(32,33)34)26(37-28)11-9-21-7-6-8-22(18-21)27(40)42-5/h6-8,10,12,17-19H,9,11,13-16H2,1-5H3,(H,35,36,37).

What are the key properties of tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 123966258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).