(3S)-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 118058151

IUPAC(3S)-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
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=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+/m0/s1
InChIKeyDTVYJXLHWBVBFU-VXWZWFMZSA-N
MW504.00 g/mol
LogP3.39
Rot. Bonds7

About (3S)-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

(3S)-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 118058151) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is (3S)-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(3S)-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 CID118058151
Molecular FormulaC26H31ClFN3O4
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC Name(3S)-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
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=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+/m0/s1
InChIKeyDTVYJXLHWBVBFU-VXWZWFMZSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 118058151) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-VXWZWFMZSA-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+/m0/s1.
What are the key properties of (3S)-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?
(3S)-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 (3S)-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 118058151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).