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

C23H22F7N3O3 — CID 86655723

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

methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 86655723) has the molecular formula C23H22F7N3O3 and a molecular weight of 521.43 g/mol. Its IUPAC name is methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
• PubChem CID: 86655723
• Molecular Formula: C23H22F7N3O3
• Molecular Weight: 521.43 g/mol
• Exact Mass: 521.15
• IUPAC Name: methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1C[C@@H](N(C)C(=O)N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C23H22F7N3O3/c1-31(17-9-14(22(25,26)27)8-15(10-17)23(28,29)30)20(34)32(2)19-12-33(21(35)36-3)11-18(19)13-4-6-16(24)7-5-13/h4-10,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1
• InChIKey: XOLXKYHGWQUXAF-RBUKOAKNSA-N
• XLogP: 5.59
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 86655723) is methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](N(C)C(=O)N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1.

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

The InChIKey is XOLXKYHGWQUXAF-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H22F7N3O3/c1-31(17-9-14(22(25,26)27)8-15(10-17)23(28,29)30)20(34)32(2)19-12-33(21(35)36-3)11-18(19)13-4-6-16(24)7-5-13/h4-10,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1.

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

methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 521.43 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86655723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).