tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate

C33H41F3N4O4 — CID 90064242

About tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate (PubChem CID 90064242) has the molecular formula C33H41F3N4O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate
• PubChem CID: 90064242
• Molecular Formula: C33H41F3N4O4
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate
• SMILES: C=C/C=C(\C=C/CNc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H41F3N4O4/c1-6-10-23(25-16-19-40(20-17-25)31(42)44-32(2,3)4)13-9-18-37-30-38-22-27(33(34,35)36)28(39-30)15-14-24-11-7-8-12-26(24)21-29(41)43-5/h6-13,22,25H,1,14-21H2,2-5H3,(H,37,38,39)/b13-9-,23-10+
• InChIKey: LYNXRUXJPOMTKS-ZKQVDKLBSA-N
• XLogP: 6.72
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate (CID 90064242) is tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate is C=C/C=C(\C=C/CNc1ncc(C(F)(F)F)c(CCc2ccccc2CC(=O)OC)n1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate?

The InChIKey is LYNXRUXJPOMTKS-ZKQVDKLBSA-N. The full InChI is InChI=1S/C33H41F3N4O4/c1-6-10-23(25-16-19-40(20-17-25)31(42)44-32(2,3)4)13-9-18-37-30-38-22-27(33(34,35)36)28(39-30)15-14-24-11-7-8-12-26(24)21-29(41)43-5/h6-13,22,25H,1,14-21H2,2-5H3,(H,37,38,39)/b13-9-,23-10+.

What are the key properties of tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate has a molecular weight of 614.71 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90064242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).