3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H30F3N5O3 — CID 91538661

About 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91538661) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• PubChem CID: 91538661
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
• SMILES: CNc1ncc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1
• InChI: InChI=1S/C28H30F3N5O3/c1-32-26-34-16-20(17-35-26)24(37)7-4-12-27(13-14-39-18-27)25(38)33-15-19-8-10-21(11-9-19)36-23-6-3-2-5-22(23)28(29,30)31/h2-3,5-6,8-11,16-17,36H,4,7,12-15,18H2,1H3,(H,33,38)(H,32,34,35)
• InChIKey: MJMLWWIFQRPYEL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The IUPAC name of 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91538661) is 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

What is the SMILES notation for 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The canonical SMILES for 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is CNc1ncc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1.

What is the InChIKey of 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

The InChIKey is MJMLWWIFQRPYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-32-26-34-16-20(17-35-26)24(37)7-4-12-27(13-14-39-18-27)25(38)33-15-19-8-10-21(11-9-19)36-23-6-3-2-5-22(23)28(29,30)31/h2-3,5-6,8-11,16-17,36H,4,7,12-15,18H2,1H3,(H,33,38)(H,32,34,35).

What are the key properties of 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?

3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91538661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).