tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate

C31H42F3N7O5 — CID 154651186

About tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate (PubChem CID 154651186) has the molecular formula C31H42F3N7O5 and a molecular weight of 649.72 g/mol. Its IUPAC name is tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate
• PubChem CID: 154651186
• Molecular Formula: C31H42F3N7O5
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.32
• IUPAC Name: tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate
• SMILES: CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1)C1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H42F3N7O5/c1-5-38(23-12-8-22(9-13-23)35-29(45)46-30(2,3)4)20-21-6-10-24(11-7-21)41-15-14-25(37-28(41)44)36-27(43)40-18-16-39(17-19-40)26(42)31(32,33)34/h6-7,10-11,14-15,22-23H,5,8-9,12-13,16-20H2,1-4H3,(H,35,45)(H,36,37,43,44)
• InChIKey: VFHISCJYLALHBK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate (CID 154651186) is tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1)C1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate?

The InChIKey is VFHISCJYLALHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N7O5/c1-5-38(23-12-8-22(9-13-23)35-29(45)46-30(2,3)4)20-21-6-10-24(11-7-21)41-15-14-25(37-28(41)44)36-27(43)40-18-16-39(17-19-40)26(42)31(32,33)34/h6-7,10-11,14-15,22-23H,5,8-9,12-13,16-20H2,1-4H3,(H,35,45)(H,36,37,43,44).

What are the key properties of tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate has a molecular weight of 649.72 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[ethyl-[[4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154651186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).