tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C22H28F5N5O4 — CID 66969387

About tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 66969387) has the molecular formula C22H28F5N5O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• PubChem CID: 66969387
• Molecular Formula: C22H28F5N5O4
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.21
• IUPAC Name: tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCc2c(ncnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
• InChI: InChI=1S/C22H28F5N5O4/c1-20(2,3)32(19(35)36)13(9-31-11-21(23,24)6-4-16(31)33)8-17(34)30-7-5-14-15(10-30)28-12-29-18(14)22(25,26)27/h12-13H,4-11H2,1-3H3,(H,35,36)/t13-/m0/s1
• InChIKey: YYBDJBHXOZUQSK-ZDUSSCGKSA-N
• XLogP: 3.17
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 66969387) is tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCc2c(ncnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.

What is the InChIKey of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The InChIKey is YYBDJBHXOZUQSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28F5N5O4/c1-20(2,3)32(19(35)36)13(9-31-11-21(23,24)6-4-16(31)33)8-17(34)30-7-5-14-15(10-30)28-12-29-18(14)22(25,26)27/h12-13H,4-11H2,1-3H3,(H,35,36)/t13-/m0/s1.

What are the key properties of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 521.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).