1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C33H39F4N3O4 — CID 130195458

About 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195458) has the molecular formula C33H39F4N3O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195458
• Molecular Formula: C33H39F4N3O4
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.29
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3Cc4ccccc4C3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H39F4N3O4/c1-44-19-24-17-40(31(43)32(34)10-13-39(20-32)26-14-22-4-2-3-5-23(22)15-26)18-28(24)27-7-6-25(33(35,36)37)16-29(27)38-11-8-21(9-12-38)30(41)42/h2-7,16,21,24,26,28H,8-15,17-20H2,1H3,(H,41,42)/t24-,28+,32-/m1/s1
• InChIKey: RUMJJXPFZVMVNA-BJGHARHKSA-N
• XLogP: 4.78
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	4.78
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-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195458) is 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-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)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3Cc4ccccc4C3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

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

The InChIKey is RUMJJXPFZVMVNA-BJGHARHKSA-N. The full InChI is InChI=1S/C33H39F4N3O4/c1-44-19-24-17-40(31(43)32(34)10-13-39(20-32)26-14-22-4-2-3-5-23(22)15-26)18-28(24)27-7-6-25(33(35,36)37)16-29(27)38-11-8-21(9-12-38)30(41)42/h2-7,16,21,24,26,28H,8-15,17-20H2,1H3,(H,41,42)/t24-,28+,32-/m1/s1.

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

1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 617.68 g/mol, XLogP of 4.78, 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-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).