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

C38H49F4N3O6 — CID 126736898

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126736898) has the molecular formula C38H49F4N3O6 and a molecular weight of 719.82 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 126736898
• Molecular Formula: C38H49F4N3O6
• Molecular Weight: 719.82 g/mol
• Exact Mass: 719.36
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CN(C3(COC)CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C38H49F4N3O6/c1-49-22-27-19-44(20-31(27)30-11-8-28(38(40,41)42)18-33(30)43-16-12-26(13-17-43)34(46)47)35(48)37(39)23-45(36(24-50-2)14-4-5-15-36)21-32(37)25-6-9-29(51-3)10-7-25/h6-11,18,26-27,31-32H,4-5,12-17,19-24H2,1-3H3,(H,46,47)/t27-,31+,32+,37+/m1/s1
• InChIKey: RULOMMOILMRXKO-QPKDULIPSA-N
• XLogP: 5.97
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	5.97
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-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126736898) is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@]2(F)CN(C3(COC)CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

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

The InChIKey is RULOMMOILMRXKO-QPKDULIPSA-N. The full InChI is InChI=1S/C38H49F4N3O6/c1-49-22-27-19-44(20-31(27)30-11-8-28(38(40,41)42)18-33(30)43-16-12-26(13-17-43)34(46)47)35(48)37(39)23-45(36(24-50-2)14-4-5-15-36)21-32(37)25-6-9-29(51-3)10-7-25/h6-11,18,26-27,31-32H,4-5,12-17,19-24H2,1-3H3,(H,46,47)/t27-,31+,32+,37+/m1/s1.

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 719.82 g/mol, XLogP of 5.97, 11 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-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126736898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).