ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine

C27H45FN4 — CID 169135139

IUPACethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine
SMILESCC.CC.Cc1ccc(CN2CCC(F)C2)nc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C11H15FN2.2C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-9-2-3-11(13-6-9)8-14-5-4-10(12)7-14;2*1-2/h3-6H,7-10H2,1-2H3;2-3,6,10H,4-5,7-8H2,1H3;2*1-2H3
InChIKeyQIVZPBNYPOGDRQ-UHFFFAOYSA-N
MW444.68 g/mol
LogP5.73
Rot. Bonds3

About ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine

ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine (PubChem CID 169135139) has the molecular formula C27H45FN4 and a molecular weight of 444.68 g/mol. Its IUPAC name is ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Nameethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine
PubChem CID169135139
Molecular FormulaC27H45FN4
Molecular Weight444.68 g/mol
Exact Mass444.36
IUPAC Nameethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine
SMILESCC.CC.Cc1ccc(CN2CCC(F)C2)nc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C11H15FN2.2C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-9-2-3-11(13-6-9)8-14-5-4-10(12)7-14;2*1-2/h3-6H,7-10H2,1-2H3;2-3,6,10H,4-5,7-8H2,1H3;2*1-2H3
InChIKeyQIVZPBNYPOGDRQ-UHFFFAOYSA-N
XLogP5.73
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine?
The IUPAC name of ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine (CID 169135139) is ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine.
What is the SMILES notation for ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine?
The canonical SMILES for ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine is CC.CC.Cc1ccc(CN2CCC(F)C2)nc1.Cc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine?
The InChIKey is QIVZPBNYPOGDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C11H15FN2.2C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-9-2-3-11(13-6-9)8-14-5-4-10(12)7-14;2*1-2/h3-6H,7-10H2,1-2H3;2-3,6,10H,4-5,7-8H2,1H3;2*1-2H3.
What are the key properties of ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine?
ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine has a molecular weight of 444.68 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methylpyridine;1-methyl-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 169135139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).