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

C24H31F6N3O3 — CID 87310514

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

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 87310514) has the molecular formula C24H31F6N3O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 87310514
• Molecular Formula: C24H31F6N3O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.23
• IUPAC Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)NC1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C24H31F6N3O3/c1-3-20-11-19(13-33(20)22(35)32-18-6-4-15(5-7-18)21(34)36-2)31-12-14-8-16(23(25,26)27)10-17(9-14)24(28,29)30/h8-10,15,18-20,31H,3-7,11-13H2,1-2H3,(H,32,35)/t15?,18?,19-,20+/m0/s1
• InChIKey: FKLRBUHOSYYGGB-OSXBXZONSA-N
• XLogP: 5.11
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 87310514) is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is CC[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)NC1CCC(C(=O)OC)CC1.

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

The InChIKey is FKLRBUHOSYYGGB-OSXBXZONSA-N. The full InChI is InChI=1S/C24H31F6N3O3/c1-3-20-11-19(13-33(20)22(35)32-18-6-4-15(5-7-18)21(34)36-2)31-12-14-8-16(23(25,26)27)10-17(9-14)24(28,29)30/h8-10,15,18-20,31H,3-7,11-13H2,1-2H3,(H,32,35)/t15?,18?,19-,20+/m0/s1.

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

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 523.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 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]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 87310514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).