(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone

C27H35F2N3O — CID 57162230

IUPAC(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCN2CCN(Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C27H35F2N3O/c28-25-9-7-22(8-10-25)27(33)23-11-15-30(16-12-23)13-3-4-14-31-17-19-32(20-18-31)21-24-5-1-2-6-26(24)29/h1-2,5-10,23H,3-4,11-21H2
InChIKeyLVALHBAJTWHLCH-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.46
Rot. Bonds9

About (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone (PubChem CID 57162230) has the molecular formula C27H35F2N3O and a molecular weight of 455.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
PubChem CID57162230
Molecular FormulaC27H35F2N3O
Molecular Weight455.59 g/mol
Exact Mass455.27
IUPAC Name(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCN2CCN(Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C27H35F2N3O/c28-25-9-7-22(8-10-25)27(33)23-11-15-30(16-12-23)13-3-4-14-31-17-19-32(20-18-31)21-24-5-1-2-6-26(24)29/h1-2,5-10,23H,3-4,11-21H2
InChIKeyLVALHBAJTWHLCH-UHFFFAOYSA-N
XLogP4.46
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
(4-chlorophenyl)-[1-[6-(2,5-difluorophenyl)hexyl]piperidin-4-yl]methanone
CID 142018842
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
(4-fluorophenyl)-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]methanone
CID 110413339

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone (CID 57162230) is (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(CCCCN2CCN(Cc3ccccc3F)CC2)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone?
The InChIKey is LVALHBAJTWHLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O/c28-25-9-7-22(8-10-25)27(33)23-11-15-30(16-12-23)13-3-4-14-31-17-19-32(20-18-31)21-24-5-1-2-6-26(24)29/h1-2,5-10,23H,3-4,11-21H2.
What are the key properties of (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone has a molecular weight of 455.59 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone is sourced from PubChem (CID 57162230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).