[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

C21H24ClF2N3O — CID 138692456

IUPAC[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccc2)CC1
InChIInChI=1S/C21H24ClF2N3O/c22-18-14-16(6-7-19(18)23)20(28)27-12-8-21(24,9-13-27)15-25-10-11-26-17-4-2-1-3-5-17/h1-7,14,25-26H,8-13,15H2
InChIKeyBZPOPHHMWUCUHD-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.13
Rot. Bonds7

About [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 138692456) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID138692456
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC Name[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccc2)CC1
InChIInChI=1S/C21H24ClF2N3O/c22-18-14-16(6-7-19(18)23)20(28)27-12-8-21(24,9-13-27)15-25-10-11-26-17-4-2-1-3-5-17/h1-7,14,25-26H,8-13,15H2
InChIKeyBZPOPHHMWUCUHD-UHFFFAOYSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (CID 138692456) is [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccc2)CC1.
What is the InChIKey of [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is BZPOPHHMWUCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O/c22-18-14-16(6-7-19(18)23)20(28)27-12-8-21(24,9-13-27)15-25-10-11-26-17-4-2-1-3-5-17/h1-7,14,25-26H,8-13,15H2.
What are the key properties of [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
[4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 407.89 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-anilinoethylamino)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 138692456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).