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

C26H31ClFN3O4 — CID 122555695

IUPAC1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1F)OCCO2)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H31ClFN3O4/c27-18-3-5-19(6-4-18)31-12-9-17(15-31)26(33)29-21(16-30-10-1-2-11-30)24(32)20-7-8-22-25(23(20)28)35-14-13-34-22/h3-8,17,21,24,32H,1-2,9-16H2,(H,29,33)/t17?,21-,24-/m1/s1
InChIKeyAOPRYARNUNQMCD-DYAPCMDWSA-N
MW504.00 g/mol
LogP3.39
Rot. Bonds7

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

1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 122555695) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID122555695
Molecular FormulaC26H31ClFN3O4
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC Name1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1F)OCCO2)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H31ClFN3O4/c27-18-3-5-19(6-4-18)31-12-9-17(15-31)26(33)29-21(16-30-10-1-2-11-30)24(32)20-7-8-22-25(23(20)28)35-14-13-34-22/h3-8,17,21,24,32H,1-2,9-16H2,(H,29,33)/t17?,21-,24-/m1/s1
InChIKeyAOPRYARNUNQMCD-DYAPCMDWSA-N
XLogP3.39
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 122555695) is 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1F)OCCO2)C1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is AOPRYARNUNQMCD-DYAPCMDWSA-N. The full InChI is InChI=1S/C26H31ClFN3O4/c27-18-3-5-19(6-4-18)31-12-9-17(15-31)26(33)29-21(16-30-10-1-2-11-30)24(32)20-7-8-22-25(23(20)28)35-14-13-34-22/h3-8,17,21,24,32H,1-2,9-16H2,(H,29,33)/t17?,21-,24-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-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 1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).