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

C37H47F4N3O5 — CID 175042324

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

1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 175042324) has the molecular formula C37H47F4N3O5 and a molecular weight of 689.79 g/mol. Its IUPAC name is 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 175042324
• Molecular Formula: C37H47F4N3O5
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.35
• IUPAC Name: 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@H]1Cc1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C37H47F4N3O5/c1-48-22-28-20-43(35(47)36(38)23-44(30-5-3-4-6-30)21-32(36)24-8-11-31(49-2)12-9-24)19-27(28)17-26-7-10-29(37(39,40)41)18-33(26)42-15-13-25(14-16-42)34(45)46/h7-12,18,25,27-28,30,32H,3-6,13-17,19-23H2,1-2H3,(H,45,46)/t27-,28-,32+,36+/m1/s1
• InChIKey: HXDYOPMXFKALIH-YTHBFYMRSA-N
• XLogP: 6.03
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	6.03
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-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 175042324) is 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@H]1Cc1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

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

The InChIKey is HXDYOPMXFKALIH-YTHBFYMRSA-N. The full InChI is InChI=1S/C37H47F4N3O5/c1-48-22-28-20-43(35(47)36(38)23-44(30-5-3-4-6-30)21-32(36)24-8-11-31(49-2)12-9-24)19-27(28)17-26-7-10-29(37(39,40)41)18-33(26)42-15-13-25(14-16-42)34(45)46/h7-12,18,25,27-28,30,32H,3-6,13-17,19-23H2,1-2H3,(H,45,46)/t27-,28-,32+,36+/m1/s1.

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

1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 689.79 g/mol, XLogP of 6.03, 10 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-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175042324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).