2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C40H54F3N3O7 — CID 126736892

About 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126736892) has the molecular formula C40H54F3N3O7 and a molecular weight of 745.88 g/mol. Its IUPAC name is 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 126736892
• Molecular Formula: C40H54F3N3O7
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.39
• IUPAC Name: 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CCOC1CCC(N2C[C@@H](c3ccc(OC)cc3)[C@](OC)(C(=O)N3C[C@H](c4ccc(C(F)(F)F)cc4C4CC(C(=O)O)CCN4)C[C@H]3COC)C2)CC1
• InChI: InChI=1S/C40H54F3N3O7/c1-5-53-32-13-9-29(10-14-32)45-22-35(25-6-11-31(51-3)12-7-25)39(24-45,52-4)38(49)46-21-27(18-30(46)23-50-2)33-15-8-28(40(41,42)43)20-34(33)36-19-26(37(47)48)16-17-44-36/h6-8,11-12,15,20,26-27,29-30,32,35-36,44H,5,9-10,13-14,16-19,21-24H2,1-4H3,(H,47,48)/t26?,27-,29?,30+,32?,35+,36?,39+/m1/s1
• InChIKey: WQXHNTPBVCNVBT-SAPHEKIISA-N
• XLogP: 6.00
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126736892) is 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CCOC1CCC(N2C[C@@H](c3ccc(OC)cc3)[C@](OC)(C(=O)N3C[C@H](c4ccc(C(F)(F)F)cc4C4CC(C(=O)O)CCN4)C[C@H]3COC)C2)CC1.

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

The InChIKey is WQXHNTPBVCNVBT-SAPHEKIISA-N. The full InChI is InChI=1S/C40H54F3N3O7/c1-5-53-32-13-9-29(10-14-32)45-22-35(25-6-11-31(51-3)12-7-25)39(24-45,52-4)38(49)46-21-27(18-30(46)23-50-2)33-15-8-28(40(41,42)43)20-34(33)36-19-26(37(47)48)16-17-44-36/h6-8,11-12,15,20,26-27,29-30,32,35-36,44H,5,9-10,13-14,16-19,21-24H2,1-4H3,(H,47,48)/t26?,27-,29?,30+,32?,35+,36?,39+/m1/s1.

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

2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 745.88 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126736892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).