methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C39H53F3N4O7S — CID 155199359

About methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 155199359) has the molecular formula C39H53F3N4O7S and a molecular weight of 778.93 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 155199359
• Molecular Formula: C39H53F3N4O7S
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.36
• IUPAC Name: methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: CCS(=O)(=O)N1CCC(N2C[C@@H](C(=O)N3C[C@H](COC)[C@@H](c4ccc(C(F)(F)F)cc4N4CCC(C(=O)OC)CC4)C3)[C@H](c3ccc(OC)cc3)C2)CC1
• InChI: InChI=1S/C39H53F3N4O7S/c1-5-54(49,50)46-18-14-30(15-19-46)44-22-33(26-6-9-31(52-3)10-7-26)35(24-44)37(47)45-21-28(25-51-2)34(23-45)32-11-8-29(39(40,41)42)20-36(32)43-16-12-27(13-17-43)38(48)53-4/h6-11,20,27-28,30,33-35H,5,12-19,21-25H2,1-4H3/t28-,33+,34+,35-/m1/s1
• InChIKey: ANJSRSWILDTDJC-JJVQHPENSA-N
• XLogP: 4.82
• TPSA: 108.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 155199359) is methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCS(=O)(=O)N1CCC(N2C[C@@H](C(=O)N3C[C@H](COC)[C@@H](c4ccc(C(F)(F)F)cc4N4CCC(C(=O)OC)CC4)C3)[C@H](c3ccc(OC)cc3)C2)CC1.

What is the InChIKey of methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is ANJSRSWILDTDJC-JJVQHPENSA-N. The full InChI is InChI=1S/C39H53F3N4O7S/c1-5-54(49,50)46-18-14-30(15-19-46)44-22-33(26-6-9-31(52-3)10-7-26)35(24-44)37(47)45-21-28(25-51-2)34(23-45)32-11-8-29(39(40,41)42)20-36(32)43-16-12-27(13-17-43)38(48)53-4/h6-11,20,27-28,30,33-35H,5,12-19,21-25H2,1-4H3/t28-,33+,34+,35-/m1/s1.

What are the key properties of methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 778.93 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 155199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).