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

C30H41F4N3O5 — CID 130195613

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

1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195613) has the molecular formula C30H41F4N3O5 and a molecular weight of 599.67 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195613
• Molecular Formula: C30H41F4N3O5
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CCOC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCOCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C30H41F4N3O5/c1-2-41-18-21-16-37(28(40)29(31)9-12-36(19-29)23-7-13-42-14-8-23)17-25(21)24-4-3-22(30(32,33)34)15-26(24)35-10-5-20(6-11-35)27(38)39/h3-4,15,20-21,23,25H,2,5-14,16-19H2,1H3,(H,38,39)/t21-,25+,29-/m1/s1
• InChIKey: JITMYYGPLYIGDG-ZCAZLTSLSA-N
• XLogP: 4.18
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195613) is 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CCOC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCOCC3)C2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

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

The InChIKey is JITMYYGPLYIGDG-ZCAZLTSLSA-N. The full InChI is InChI=1S/C30H41F4N3O5/c1-2-41-18-21-16-37(28(40)29(31)9-12-36(19-29)23-7-13-42-14-8-23)17-25(21)24-4-3-22(30(32,33)34)15-26(24)35-10-5-20(6-11-35)27(38)39/h3-4,15,20-21,23,25H,2,5-14,16-19H2,1H3,(H,38,39)/t21-,25+,29-/m1/s1.

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

1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 599.67 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).