(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone

C23H23F2N2O+ — CID 19844766

IUPAC(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone
SMILESC[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N2O/c1-27(22-11-10-21(26-22)16-2-6-19(24)7-3-16)14-12-18(13-15-27)23(28)17-4-8-20(25)9-5-17/h2-11,18,26H,12-15H2,1H3/q+1
InChIKeyOUDDUPKCBOYRNT-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.19
Rot. Bonds4

About (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone

(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone (PubChem CID 19844766) has the molecular formula C23H23F2N2O+ and a molecular weight of 381.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone
PubChem CID19844766
Molecular FormulaC23H23F2N2O+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone
SMILESC[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N2O/c1-27(22-11-10-21(26-22)16-2-6-19(24)7-3-16)14-12-18(13-15-27)23(28)17-4-8-20(25)9-5-17/h2-11,18,26H,12-15H2,1H3/q+1
InChIKeyOUDDUPKCBOYRNT-UHFFFAOYSA-N
XLogP5.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone (CID 19844766) is (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone is C[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone?
The InChIKey is OUDDUPKCBOYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N2O/c1-27(22-11-10-21(26-22)16-2-6-19(24)7-3-16)14-12-18(13-15-27)23(28)17-4-8-20(25)9-5-17/h2-11,18,26H,12-15H2,1H3/q+1.
What are the key properties of (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone?
(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone has a molecular weight of 381.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 19844766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).