methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

C25H33F6N3O3 — CID 87310513

About methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 87310513) has the molecular formula C25H33F6N3O3 and a molecular weight of 537.55 g/mol. Its IUPAC name is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
• PubChem CID: 87310513
• Molecular Formula: C25H33F6N3O3
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)N(C)C1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C25H33F6N3O3/c1-4-20-12-19(32-13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31)14-34(20)23(36)33(2)21-7-5-16(6-8-21)22(35)37-3/h9-11,16,19-21,32H,4-8,12-14H2,1-3H3/t16?,19-,20+,21?/m0/s1
• InChIKey: IEVHKOGCNABTKD-IIDVPSHRSA-N
• XLogP: 5.45
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (CID 87310513) is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)N(C)C1CCC(C(=O)OC)CC1.

What is the InChIKey of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?

The InChIKey is IEVHKOGCNABTKD-IIDVPSHRSA-N. The full InChI is InChI=1S/C25H33F6N3O3/c1-4-20-12-19(32-13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31)14-34(20)23(36)33(2)21-7-5-16(6-8-21)22(35)37-3/h9-11,16,19-21,32H,4-8,12-14H2,1-3H3/t16?,19-,20+,21?/m0/s1.

What are the key properties of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 87310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).