tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

C28H35F6N5O3 — CID 42635130

About tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42635130) has the molecular formula C28H35F6N5O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
• PubChem CID: 42635130
• Molecular Formula: C28H35F6N5O3
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35F6N5O3/c1-5-21-13-22(17-39(21)25(40)42-26(2,3)4)38(24-35-14-23(15-36-24)37-6-8-41-9-7-37)16-18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h10-12,14-15,21-22H,5-9,13,16-17H2,1-4H3/t21-,22+/m1/s1
• InChIKey: CBZYSWJGNTUENK-YADHBBJMSA-N
• XLogP: 6.15
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (CID 42635130) is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?

The InChIKey is CBZYSWJGNTUENK-YADHBBJMSA-N. The full InChI is InChI=1S/C28H35F6N5O3/c1-5-21-13-22(17-39(21)25(40)42-26(2,3)4)38(24-35-14-23(15-36-24)37-6-8-41-9-7-37)16-18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h10-12,14-15,21-22H,5-9,13,16-17H2,1-4H3/t21-,22+/m1/s1.

What are the key properties of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 603.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42635130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).