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

C27H33ClFN3O4 — CID 118058208

IUPAC(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H33ClFN3O4/c28-20-4-6-21(7-5-20)32-11-8-18(16-32)27(34)30-23(17-31-9-2-1-3-10-31)25(33)19-14-22(29)26-24(15-19)35-12-13-36-26/h4-7,14-15,18,23,25,33H,1-3,8-13,16-17H2,(H,30,34)/t18-,23+,25+/m0/s1
InChIKeyUICGQHFBCCDFQH-XYURVEJXSA-N
MW518.03 g/mol
LogP3.78
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058208) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 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-piperidin-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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058208
Molecular FormulaC27H33ClFN3O4
Molecular Weight518.03 g/mol
Exact Mass517.21
IUPAC Name(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H33ClFN3O4/c28-20-4-6-21(7-5-20)32-11-8-18(16-32)27(34)30-23(17-31-9-2-1-3-10-31)25(33)19-14-22(29)26-24(15-19)35-12-13-36-26/h4-7,14-15,18,23,25,33H,1-3,8-13,16-17H2,(H,30,34)/t18-,23+,25+/m0/s1
InChIKeyUICGQHFBCCDFQH-XYURVEJXSA-N
XLogP3.78
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide with MolForge

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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-piperidin-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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058208) is (3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-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-piperidin-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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCCC1)[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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is UICGQHFBCCDFQH-XYURVEJXSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c28-20-4-6-21(7-5-20)32-11-8-18(16-32)27(34)30-23(17-31-9-2-1-3-10-31)25(33)19-14-22(29)26-24(15-19)35-12-13-36-26/h4-7,14-15,18,23,25,33H,1-3,8-13,16-17H2,(H,30,34)/t18-,23+,25+/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-piperidin-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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 3.78, 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-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).