1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine

C26H35FN2O3 — CID 134156929

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine
SMILESCOc1ccc(F)c(CC2CCN(C3CCN(c4ccc(OC)c(OC)c4)CC3)CC2)c1
InChIInChI=1S/C26H35FN2O3/c1-30-23-5-6-24(27)20(17-23)16-19-8-12-28(13-9-19)21-10-14-29(15-11-21)22-4-7-25(31-2)26(18-22)32-3/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyWYCCDFKHRWDHTD-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.78
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine

1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine (PubChem CID 134156929) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine
PubChem CID134156929
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine
SMILESCOc1ccc(F)c(CC2CCN(C3CCN(c4ccc(OC)c(OC)c4)CC3)CC2)c1
InChIInChI=1S/C26H35FN2O3/c1-30-23-5-6-24(27)20(17-23)16-19-8-12-28(13-9-19)21-10-14-29(15-11-21)22-4-7-25(31-2)26(18-22)32-3/h4-7,17-19,21H,8-16H2,1-3H3
InChIKeyWYCCDFKHRWDHTD-UHFFFAOYSA-N
XLogP4.78
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine (CID 134156929) is 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine is COc1ccc(F)c(CC2CCN(C3CCN(c4ccc(OC)c(OC)c4)CC3)CC2)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine?
The InChIKey is WYCCDFKHRWDHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-30-23-5-6-24(27)20(17-23)16-19-8-12-28(13-9-19)21-10-14-29(15-11-21)22-4-7-25(31-2)26(18-22)32-3/h4-7,17-19,21H,8-16H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine?
1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine has a molecular weight of 442.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]piperidine is sourced from PubChem (CID 134156929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).