tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate

C25H34F5N5O5 — CID 141305646

About tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 141305646) has the molecular formula C25H34F5N5O5 and a molecular weight of 579.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 141305646
• Molecular Formula: C25H34F5N5O5
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.25
• IUPAC Name: tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](CN1CC(F)(F)CCC1=O)NC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C25H34F5N5O5/c1-23(2,3)40-22(38)31-15(12-35-14-24(26,27)8-5-19(35)36)11-20(37)34-9-6-16-17(13-34)32-18(7-10-39-4)33-21(16)25(28,29)30/h15H,5-14H2,1-4H3,(H,31,38)/t15-/m0/s1
• InChIKey: NSNIKUGCXUBKNC-HNNXBMFYSA-N
• XLogP: 3.11
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate (CID 141305646) is tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate is COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](CN1CC(F)(F)CCC1=O)NC(=O)OC(C)(C)C)C2.

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

The InChIKey is NSNIKUGCXUBKNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H34F5N5O5/c1-23(2,3)40-22(38)31-15(12-35-14-24(26,27)8-5-19(35)36)11-20(37)34-9-6-16-17(13-34)32-18(7-10-39-4)33-21(16)25(28,29)30/h15H,5-14H2,1-4H3,(H,31,38)/t15-/m0/s1.

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

tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 579.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141305646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).