N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

C32H32F3N5O5S — CID 50991120

About N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (PubChem CID 50991120) has the molecular formula C32H32F3N5O5S and a molecular weight of 655.70 g/mol. Its IUPAC name is N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
• PubChem CID: 50991120
• Molecular Formula: C32H32F3N5O5S
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
• SMILES: CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
• InChI: InChI=1S/C32H32F3N5O5S/c1-3-4-8-27-26(30(42)40(20(2)38-27)31-36-17-24(18-37-31)45-19-32(33,34)35)16-21-10-12-22(13-11-21)25-7-5-6-9-28(25)46(43,44)39-29(41)23-14-15-23/h5-7,9-13,17-18,23H,3-4,8,14-16,19H2,1-2H3,(H,39,41)
• InChIKey: VVBSAKLBJPSHDS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 133.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?

The IUPAC name of N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (CID 50991120) is N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.

What is the SMILES notation for N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?

The canonical SMILES for N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1.

What is the InChIKey of N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?

The InChIKey is VVBSAKLBJPSHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O5S/c1-3-4-8-27-26(30(42)40(20(2)38-27)31-36-17-24(18-37-31)45-19-32(33,34)35)16-21-10-12-22(13-11-21)25-7-5-6-9-28(25)46(43,44)39-29(41)23-14-15-23/h5-7,9-13,17-18,23H,3-4,8,14-16,19H2,1-2H3,(H,39,41).

What are the key properties of N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?

N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide has a molecular weight of 655.70 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-butyl-2-methyl-6-oxo-1-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 50991120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).