(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone

C21H24ClFN4O — CID 24817167

IUPAC(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H24ClFN4O/c22-20-14-16(7-8-24-20)21(28)27-9-3-4-17(15-27)25-10-12-26(13-11-25)19-6-2-1-5-18(19)23/h1-2,5-8,14,17H,3-4,9-13,15H2
InChIKeyTZTSMIJSMCCYMO-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.30
Rot. Bonds3

About (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone

(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24817167) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24817167
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H24ClFN4O/c22-20-14-16(7-8-24-20)21(28)27-9-3-4-17(15-27)25-10-12-26(13-11-25)19-6-2-1-5-18(19)23/h1-2,5-8,14,17H,3-4,9-13,15H2
InChIKeyTZTSMIJSMCCYMO-UHFFFAOYSA-N
XLogP3.30
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 24817167) is (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is TZTSMIJSMCCYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c22-20-14-16(7-8-24-20)21(28)27-9-3-4-17(15-27)25-10-12-26(13-11-25)19-6-2-1-5-18(19)23/h1-2,5-8,14,17H,3-4,9-13,15H2.
What are the key properties of (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
(2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 402.90 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24817167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).