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

C29H38F3N7O5 — CID 154651496

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

tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 154651496) has the molecular formula C29H38F3N7O5 and a molecular weight of 621.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 154651496
• Molecular Formula: C29H38F3N7O5
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.29
• IUPAC Name: tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)ccc1CN1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H38F3N7O5/c1-19-17-22(6-5-20(19)18-36-10-7-21(8-11-36)33-27(43)44-28(2,3)4)39-12-9-23(35-26(39)42)34-25(41)38-15-13-37(14-16-38)24(40)29(30,31)32/h5-6,9,12,17,21H,7-8,10-11,13-16,18H2,1-4H3,(H,33,43)(H,34,35,41,42)
• InChIKey: UJFOADRJDFKTAW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (CID 154651496) is tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)ccc1CN1CCC(NC(=O)OC(C)(C)C)CC1.

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

The InChIKey is UJFOADRJDFKTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O5/c1-19-17-22(6-5-20(19)18-36-10-7-21(8-11-36)33-27(43)44-28(2,3)4)39-12-9-23(35-26(39)42)34-25(41)38-15-13-37(14-16-38)24(40)29(30,31)32/h5-6,9,12,17,21H,7-8,10-11,13-16,18H2,1-4H3,(H,33,43)(H,34,35,41,42).

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

tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 621.66 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-methyl-4-[2-oxo-4-[[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]pyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 154651496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).