tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C32H40F3N7O5 — CID 175813664

About tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 175813664) has the molecular formula C32H40F3N7O5 and a molecular weight of 659.71 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 175813664
• Molecular Formula: C32H40F3N7O5
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.30
• IUPAC Name: tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CC[C@H](OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H40F3N7O5/c1-6-24-26(39-15-17-40(18-16-39)30(45)47-31(2,3)4)28(44)42-29(37-27(38-42)20-7-13-23(46-5)14-8-20)41(24)19-25(43)36-22-11-9-21(10-12-22)32(33,34)35/h7,9-12,23H,6,8,13-19H2,1-5H3,(H,36,43)/t23-/m0/s1
• InChIKey: CQHROONKMLVWKE-QHCPKHFHSA-N
• XLogP: 4.75
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 175813664) is tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CC[C@H](OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is CQHROONKMLVWKE-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H40F3N7O5/c1-6-24-26(39-15-17-40(18-16-39)30(45)47-31(2,3)4)28(44)42-29(37-27(38-42)20-7-13-23(46-5)14-8-20)41(24)19-25(43)36-22-11-9-21(10-12-22)32(33,34)35/h7,9-12,23H,6,8,13-19H2,1-5H3,(H,36,43)/t23-/m0/s1.

What are the key properties of tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 659.71 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175813664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).