(3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C26H31ClFN3O3 — CID 134288537

About (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 134288537) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 134288537
• Molecular Formula: C26H31ClFN3O3
• Molecular Weight: 488.00 g/mol
• Exact Mass: 487.20
• IUPAC Name: (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(Cc1ccc2c(c1F)OCCO2)CN1CCCC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H31ClFN3O3/c27-20-4-6-22(7-5-20)31-12-9-19(16-31)26(32)29-21(17-30-10-1-2-11-30)15-18-3-8-23-25(24(18)28)34-14-13-33-23/h3-8,19,21H,1-2,9-17H2,(H,29,32)/t19-,21?/m1/s1
• InChIKey: GQPCKNYZNWIKDX-YMBRHYMPSA-N
• XLogP: 3.90
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.00
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 134288537) is (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(Cc1ccc2c(c1F)OCCO2)CN1CCCC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is GQPCKNYZNWIKDX-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c27-20-4-6-22(7-5-20)31-12-9-19(16-31)26(32)29-21(17-30-10-1-2-11-30)15-18-3-8-23-25(24(18)28)34-14-13-33-23/h3-8,19,21H,1-2,9-17H2,(H,29,32)/t19-,21?/m1/s1.

What are the key properties of (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 488.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).