tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C26H28F7N3O3 — CID 86655710

About tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 86655710) has the molecular formula C26H28F7N3O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
• PubChem CID: 86655710
• Molecular Formula: C26H28F7N3O3
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.20
• IUPAC Name: tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)N(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H28F7N3O3/c1-24(2,3)39-23(38)36-13-20(15-6-8-18(27)9-7-15)21(14-36)35(5)22(37)34(4)19-11-16(25(28,29)30)10-17(12-19)26(31,32)33/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m1/s1
• InChIKey: ZOVJZRKGYGFZHN-RTWAWAEBSA-N
• XLogP: 6.75
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 86655710) is tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CN(C(=O)N(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?

The InChIKey is ZOVJZRKGYGFZHN-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H28F7N3O3/c1-24(2,3)39-23(38)36-13-20(15-6-8-18(27)9-7-15)21(14-36)35(5)22(37)34(4)19-11-16(25(28,29)30)10-17(12-19)26(31,32)33/h6-12,20-21H,13-14H2,1-5H3/t20-,21+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 563.51 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86655710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).