tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate

C35H43F3N6O3 — CID 58149645

About tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate

tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 58149645) has the molecular formula C35H43F3N6O3 and a molecular weight of 652.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
• PubChem CID: 58149645
• Molecular Formula: C35H43F3N6O3
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.33
• IUPAC Name: tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
• SMILES: CCc1c(NC[C@H](CC(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C35H43F3N6O3/c1-5-27-31(40-20-25(33(46)47-34(2,3)4)19-29(45)24-8-6-10-26(18-24)35(36,37)38)41-21-42-32(27)44-16-13-22(14-17-44)28-12-11-23-9-7-15-39-30(23)43-28/h6,8,10-12,18,21-22,25H,5,7,9,13-17,19-20H2,1-4H3,(H,39,43)(H,40,41,42)/t25-/m0/s1
• InChIKey: CZOLRCUEMRQWOQ-VWLOTQADSA-N
• XLogP: 6.84
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?

The IUPAC name of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (CID 58149645) is tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is CCc1c(NC[C@H](CC(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?

The InChIKey is CZOLRCUEMRQWOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H43F3N6O3/c1-5-27-31(40-20-25(33(46)47-34(2,3)4)19-29(45)24-8-6-10-26(18-24)35(36,37)38)41-21-42-32(27)44-16-13-22(14-17-44)28-12-11-23-9-7-15-39-30(23)43-28/h6,8,10-12,18,21-22,25H,5,7,9,13-17,19-20H2,1-4H3,(H,39,43)(H,40,41,42)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?

tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 652.76 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 58149645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).