1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one

C29H32ClFN2O2 — CID 58190201

IUPAC1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one
SMILESO=C(CCc1cc(F)cc(OCCCN2CCCCC2)c1)Cc1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C29H32ClFN2O2/c30-25-9-6-23(7-10-25)24-8-11-27(32-21-24)20-28(34)12-5-22-17-26(31)19-29(18-22)35-16-4-15-33-13-2-1-3-14-33/h6-11,17-19,21H,1-5,12-16,20H2
InChIKeyFLYHBKTWVAPXKV-UHFFFAOYSA-N
MW495.04 g/mol
LogP6.54
Rot. Bonds11

About 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one

1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one (PubChem CID 58190201) has the molecular formula C29H32ClFN2O2 and a molecular weight of 495.04 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one
PubChem CID58190201
Molecular FormulaC29H32ClFN2O2
Molecular Weight495.04 g/mol
Exact Mass494.21
IUPAC Name1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one
SMILESO=C(CCc1cc(F)cc(OCCCN2CCCCC2)c1)Cc1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C29H32ClFN2O2/c30-25-9-6-23(7-10-25)24-8-11-27(32-21-24)20-28(34)12-5-22-17-26(31)19-29(18-22)35-16-4-15-33-13-2-1-3-14-33/h6-11,17-19,21H,1-5,12-16,20H2
InChIKeyFLYHBKTWVAPXKV-UHFFFAOYSA-N
XLogP6.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one with MolForge

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Related Compounds

3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052371
(4-Chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162651034
1-[2-[4-[2-[5-(4-Chlorophenyl)pyridin-2-yl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
1-[2-[4-[2-[5-(4-Chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide
CID 59835725
[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-[2-(3-methoxyphenyl)-4-pyridinyl]methanone
CID 137635009
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 155557098
1-[3-[4-(4-Chlorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162664702
1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine
CID 121412889
2-[(4-Chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine
CID 121412943
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
CID 121413256
4-chloro-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 135187840

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one (CID 58190201) is 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one is O=C(CCc1cc(F)cc(OCCCN2CCCCC2)c1)Cc1ccc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?
The InChIKey is FLYHBKTWVAPXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O2/c30-25-9-6-23(7-10-25)24-8-11-27(32-21-24)20-28(34)12-5-22-17-26(31)19-29(18-22)35-16-4-15-33-13-2-1-3-14-33/h6-11,17-19,21H,1-5,12-16,20H2.
What are the key properties of 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one?
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one has a molecular weight of 495.04 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-pyridinyl]-4-[3-fluoro-5-(3-piperidin-1-ylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).