(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone

C25H31F2N3O2 — CID 59250125

IUPAC(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C25H31F2N3O2/c26-20-5-10-24(27)23(19-20)25(31)30-16-14-29(15-17-30)21-6-8-22(9-7-21)32-18-4-13-28-11-2-1-3-12-28/h5-10,19H,1-4,11-18H2
InChIKeyQRYOOOKIEPFJGT-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.18
Rot. Bonds7

About (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone

(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone (PubChem CID 59250125) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
PubChem CID59250125
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C25H31F2N3O2/c26-20-5-10-24(27)23(19-20)25(31)30-16-14-29(15-17-30)21-6-8-22(9-7-21)32-18-4-13-28-11-2-1-3-12-28/h5-10,19H,1-4,11-18H2
InChIKeyQRYOOOKIEPFJGT-UHFFFAOYSA-N
XLogP4.18
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 160698243
(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone
CID 174480797
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 172740266
[4-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-phenylmethanone
CID 59250200
4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
CID 71051764
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 172723327
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(2-phenoxyethoxy)phenyl]methanone
CID 46797418
4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980161
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone (CID 59250125) is (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone is O=C(c1cc(F)ccc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone?
The InChIKey is QRYOOOKIEPFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c26-20-5-10-24(27)23(19-20)25(31)30-16-14-29(15-17-30)21-6-8-22(9-7-21)32-18-4-13-28-11-2-1-3-12-28/h5-10,19H,1-4,11-18H2.
What are the key properties of (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone?
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone has a molecular weight of 443.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59250125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).