tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate

About tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 154651578) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate
PubChem CID	154651578
Molecular Formula	C27H33F3N6O6
Molecular Weight	594.59 g/mol
Exact Mass	594.24
IUPAC Name	tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate
SMILES	CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(C(F)(F)F)c3)c(=O)n2)CC1
InChI	InChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(41)33-26(4,5)21(38)34-11-13-35(14-12-34)22(39)31-20-8-10-36(23(40)32-20)18-7-6-17(9-15-37)19(16-18)27(28,29)30/h6-8,10,15-16H,9,11-14H2,1-5H3,(H,33,41)(H,31,32,39,40)
InChIKey	XWVIPKHLGVDYDE-UHFFFAOYSA-N
XLogP	2.97
TPSA	142.94 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate (CID 154651578) is tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(C(F)(F)F)c3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate?

The InChIKey is XWVIPKHLGVDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(41)33-26(4,5)21(38)34-11-13-35(14-12-34)22(39)31-20-8-10-36(23(40)32-20)18-7-6-17(9-15-37)19(16-18)27(28,29)30/h6-8,10,15-16H,9,11-14H2,1-5H3,(H,33,41)(H,31,32,39,40).

What are the key properties of tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 594.59 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxoethyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 154651578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).