tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate

C25H31ClF3N5O4 — CID 168889076

About tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate

tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate (PubChem CID 168889076) has the molecular formula C25H31ClF3N5O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate
• PubChem CID: 168889076
• Molecular Formula: C25H31ClF3N5O4
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate
• SMILES: CCc1cc(N2CCN(C(=O)OC(C)(C)C)[C@@H](COC(C)=O)C2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
• InChI: InChI=1S/C25H31ClF3N5O4/c1-6-16-11-17(7-8-20(16)31-22-30-12-19(21(26)32-22)25(27,28)29)33-9-10-34(23(36)38-24(3,4)5)18(13-33)14-37-15(2)35/h7-8,11-12,18H,6,9-10,13-14H2,1-5H3,(H,30,31,32)/t18-/m1/s1
• InChIKey: QZOJRSZJSJGICL-GOSISDBHSA-N
• XLogP: 5.44
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	5.44
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 (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate (CID 168889076) is tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate is CCc1cc(N2CCN(C(=O)OC(C)(C)C)[C@@H](COC(C)=O)C2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.

What is the InChIKey of tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate?

The InChIKey is QZOJRSZJSJGICL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClF3N5O4/c1-6-16-11-17(7-8-20(16)31-22-30-12-19(21(26)32-22)25(27,28)29)33-9-10-34(23(36)38-24(3,4)5)18(13-33)14-37-15(2)35/h7-8,11-12,18H,6,9-10,13-14H2,1-5H3,(H,30,31,32)/t18-/m1/s1.

What are the key properties of tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate?

tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate has a molecular weight of 558.00 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168889076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).