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

C27H33ClFN3O4 — CID 123877273

IUPAC1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(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)
InChIKeyUICGQHFBCCDFQH-UHFFFAOYSA-N
MW518.03 g/mol
LogP3.78
Rot. Bonds7

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

1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123877273) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[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 Name1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID123877273
Molecular FormulaC27H33ClFN3O4
Molecular Weight518.03 g/mol
Exact Mass517.21
IUPAC Name1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(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)
InChIKeyUICGQHFBCCDFQH-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[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 1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 123877273) is 1-(4-chlorophenyl)-N-[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 1-(4-chlorophenyl)-N-[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 1-(4-chlorophenyl)-N-[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(NC(CN1CCCCC1)C(O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[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-UHFFFAOYSA-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).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-piperidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-[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 1-(4-chlorophenyl)-N-[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 123877273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).