(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone

C20H23ClFN3O2 — CID 158217364

IUPAC(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CCCCOc2ccncn2)CC1
InChIInChI=1S/C20H23ClFN3O2/c21-17-13-16(4-5-18(17)22)20(26)25-10-7-15(8-11-25)3-1-2-12-27-19-6-9-23-14-24-19/h4-6,9,13-15H,1-3,7-8,10-12H2
InChIKeyUHYSHDQNYNHZFP-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.37
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone (PubChem CID 158217364) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone
PubChem CID158217364
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CCCCOc2ccncn2)CC1
InChIInChI=1S/C20H23ClFN3O2/c21-17-13-16(4-5-18(17)22)20(26)25-10-7-15(8-11-25)3-1-2-12-27-19-6-9-23-14-24-19/h4-6,9,13-15H,1-3,7-8,10-12H2
InChIKeyUHYSHDQNYNHZFP-UHFFFAOYSA-N
XLogP4.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.37
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

(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
(4-chlorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150807
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
CID 160876263
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
CID 158217367
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983195
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
(4-tert-butylphenyl)-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121161842

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone (CID 158217364) is (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(CCCCOc2ccncn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone?
The InChIKey is UHYSHDQNYNHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c21-17-13-16(4-5-18(17)22)20(26)25-10-7-15(8-11-25)3-1-2-12-27-19-6-9-23-14-24-19/h4-6,9,13-15H,1-3,7-8,10-12H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone has a molecular weight of 391.87 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone is sourced from PubChem (CID 158217364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).