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

C34H42Cl2F4N4O4 — CID 126736908

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

1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 126736908) has the molecular formula C34H42Cl2F4N4O4 and a molecular weight of 717.63 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
• PubChem CID: 126736908
• Molecular Formula: C34H42Cl2F4N4O4
• Molecular Weight: 717.63 g/mol
• Exact Mass: 716.25
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
• SMILES: COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@@H](C#N)C2)cc1.Cl.Cl
• InChI: InChI=1S/C34H40F4N4O4.2ClH/c1-32(2,3)42-19-28(21-5-8-25(46-4)9-6-21)33(35,20-42)31(45)41-17-23(16-39)27(18-41)26-10-7-24(34(36,37)38)15-29(26)40-13-11-22(12-14-40)30(43)44;;/h5-10,15,22-23,27-28H,11-14,17-20H2,1-4H3,(H,43,44);2*1H/t23-,27-,28-,33-;;/m0../s1
• InChIKey: PRTKHYUDTCBUDS-CGJMPTDESA-N
• XLogP: 6.53
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride (CID 126736908) is 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride.

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

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

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

The InChIKey is PRTKHYUDTCBUDS-CGJMPTDESA-N. The full InChI is InChI=1S/C34H40F4N4O4.2ClH/c1-32(2,3)42-19-28(21-5-8-25(46-4)9-6-21)33(35,20-42)31(45)41-17-23(16-39)27(18-41)26-10-7-24(34(36,37)38)15-29(26)40-13-11-22(12-14-40)30(43)44;;/h5-10,15,22-23,27-28H,11-14,17-20H2,1-4H3,(H,43,44);2*1H/t23-,27-,28-,33-;;/m0../s1.

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

1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 717.63 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 126736908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).