1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid

C29H39F4N3O4 — CID 130195664

About 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 130195664) has the molecular formula C29H39F4N3O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 130195664
• Molecular Formula: C29H39F4N3O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C29H39F4N3O4/c1-27(26(38)39)8-11-34(12-9-27)24-14-20(29(31,32)33)6-7-22(24)23-16-36(15-19(23)17-40-2)25(37)28(30)10-13-35(18-28)21-4-3-5-21/h6-7,14,19,21,23H,3-5,8-13,15-18H2,1-2H3,(H,38,39)/t19-,23+,28-/m1/s1
• InChIKey: OXWFKYPBNUMEBI-BUVJYCSZSA-N
• XLogP: 4.55
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid (CID 130195664) is 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)O)CC1.

What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is OXWFKYPBNUMEBI-BUVJYCSZSA-N. The full InChI is InChI=1S/C29H39F4N3O4/c1-27(26(38)39)8-11-34(12-9-27)24-14-20(29(31,32)33)6-7-22(24)23-16-36(15-19(23)17-40-2)25(37)28(30)10-13-35(18-28)21-4-3-5-21/h6-7,14,19,21,23H,3-5,8-13,15-18H2,1-2H3,(H,38,39)/t19-,23+,28-/m1/s1.

What are the key properties of 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 130195664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).