[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone

C23H21ClFN3O — CID 166404625

IUPAC[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21ClFN3O/c24-19-10-8-18(9-11-19)21(17-5-2-1-3-6-17)27-13-15-28(16-14-27)23(29)20-7-4-12-26-22(20)25/h1-12,21H,13-16H2
InChIKeyMXIRKBLUMPPPEI-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.42
Rot. Bonds4

About [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone

[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone (PubChem CID 166404625) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
PubChem CID166404625
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21ClFN3O/c24-19-10-8-18(9-11-19)21(17-5-2-1-3-6-17)27-13-15-28(16-14-27)23(29)20-7-4-12-26-22(20)25/h1-12,21H,13-16H2
InChIKeyMXIRKBLUMPPPEI-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 166403271
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
CID 53270719
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[2-(dimethylamino)-3-pyridinyl]methanone
CID 60551277
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17233989
[4-(2-chlorophenyl)piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 70315409
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone (CID 166404625) is [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone is O=C(c1cccnc1F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The InChIKey is MXIRKBLUMPPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-19-10-8-18(9-11-19)21(17-5-2-1-3-6-17)27-13-15-28(16-14-27)23(29)20-7-4-12-26-22(20)25/h1-12,21H,13-16H2.
What are the key properties of [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone has a molecular weight of 409.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 166404625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).