1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride

C42H49Cl2F4N3O6 — CID 126736882

About 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 126736882) has the molecular formula C42H49Cl2F4N3O6 and a molecular weight of 838.77 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
• PubChem CID: 126736882
• Molecular Formula: C42H49Cl2F4N3O6
• Molecular Weight: 838.77 g/mol
• Exact Mass: 837.29
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
• SMILES: COc1ccc([C@@H]2CN(C3CCC(=O)CC3)C[C@@]2(F)C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@H](c3ccccc3OC)C2)cc1.Cl.Cl
• InChI: InChI=1S/C42H47F4N3O6.2ClH/c1-54-31-14-7-26(8-15-31)36-24-49(29-10-12-30(50)13-11-29)25-41(36,43)40(53)48-22-34(35(23-48)33-5-3-4-6-38(33)55-2)32-16-9-28(42(44,45)46)21-37(32)47-19-17-27(18-20-47)39(51)52;;/h3-9,14-16,21,27,29,34-36H,10-13,17-20,22-25H2,1-2H3,(H,51,52);2*1H/t34-,35+,36+,41+;;/m1../s1
• InChIKey: ODRRIQCFLZKQIG-MQZXZVLWSA-N
• XLogP: 7.90
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.77
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride (CID 126736882) is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride is COc1ccc([C@@H]2CN(C3CCC(=O)CC3)C[C@@]2(F)C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@H](c3ccccc3OC)C2)cc1.Cl.Cl.

What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride?

The InChIKey is ODRRIQCFLZKQIG-MQZXZVLWSA-N. The full InChI is InChI=1S/C42H47F4N3O6.2ClH/c1-54-31-14-7-26(8-15-31)36-24-49(29-10-12-30(50)13-11-29)25-41(36,43)40(53)48-22-34(35(23-48)33-5-3-4-6-38(33)55-2)32-16-9-28(42(44,45)46)21-37(32)47-19-17-27(18-20-47)39(51)52;;/h3-9,14-16,21,27,29,34-36H,10-13,17-20,22-25H2,1-2H3,(H,51,52);2*1H/t34-,35+,36+,41+;;/m1../s1.

What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride?

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 838.77 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 126736882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).