[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone

C23H29ClFN3O2 — CID 123437292

IUPAC[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESCC(Oc1ccc(F)cn1)C1CN(C(=O)C2CCNCC2)CC1C1=CCC(Cl)C=C1
InChIInChI=1S/C23H29ClFN3O2/c1-15(30-22-7-6-19(25)12-27-22)20-13-28(23(29)17-8-10-26-11-9-17)14-21(20)16-2-4-18(24)5-3-16/h2-4,6-7,12,15,17-18,20-21,26H,5,8-11,13-14H2,1H3
InChIKeyZNROUQVBUPYLGQ-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.56
Rot. Bonds5

About [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone

[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 123437292) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone
PubChem CID123437292
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESCC(Oc1ccc(F)cn1)C1CN(C(=O)C2CCNCC2)CC1C1=CCC(Cl)C=C1
InChIInChI=1S/C23H29ClFN3O2/c1-15(30-22-7-6-19(25)12-27-22)20-13-28(23(29)17-8-10-26-11-9-17)14-21(20)16-2-4-18(24)5-3-16/h2-4,6-7,12,15,17-18,20-21,26H,5,8-11,13-14H2,1H3
InChIKeyZNROUQVBUPYLGQ-UHFFFAOYSA-N
XLogP3.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone (CID 123437292) is [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone is CC(Oc1ccc(F)cn1)C1CN(C(=O)C2CCNCC2)CC1C1=CCC(Cl)C=C1.
What is the InChIKey of [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is ZNROUQVBUPYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-15(30-22-7-6-19(25)12-27-22)20-13-28(23(29)17-8-10-26-11-9-17)14-21(20)16-2-4-18(24)5-3-16/h2-4,6-7,12,15,17-18,20-21,26H,5,8-11,13-14H2,1H3.
What are the key properties of [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone?
[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 433.96 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 123437292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).