(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C26H31ClFN3O4 — CID 118058128

About (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058128) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058128
• Molecular Formula: C26H31ClFN3O4
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.20
• IUPAC Name: (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H31ClFN3O4/c27-19-3-5-20(6-4-19)31-10-7-17(15-31)26(33)29-22(16-30-8-1-2-9-30)24(32)18-13-21(28)25-23(14-18)34-11-12-35-25/h3-6,13-14,17,22,24,32H,1-2,7-12,15-16H2,(H,29,33)/t17-,22-,24-/m1/s1
• InChIKey: DTVYJXLHWBVBFU-CUHUQNRHSA-N
• XLogP: 3.39
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058128) is (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is DTVYJXLHWBVBFU-CUHUQNRHSA-N. The full InChI is InChI=1S/C26H31ClFN3O4/c27-19-3-5-20(6-4-19)31-10-7-17(15-31)26(33)29-22(16-30-8-1-2-9-30)24(32)18-13-21(28)25-23(14-18)34-11-12-35-25/h3-6,13-14,17,22,24,32H,1-2,7-12,15-16H2,(H,29,33)/t17-,22-,24-/m1/s1.

What are the key properties of (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 504.00 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).