4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine

C26H29F2NO2 — CID 142939174

IUPAC4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine
SMILESCc1ccc(C2(OCC3=CC=CCC3)CCNCC2OCc2c(F)cccc2F)cc1
InChIInChI=1S/C26H29F2NO2/c1-19-10-12-21(13-11-19)26(31-17-20-6-3-2-4-7-20)14-15-29-16-25(26)30-18-22-23(27)8-5-9-24(22)28/h2-3,5-6,8-13,25,29H,4,7,14-18H2,1H3
InChIKeyGKTPPKZUXXOPGJ-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.34
Rot. Bonds7

About 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine

4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine (PubChem CID 142939174) has the molecular formula C26H29F2NO2 and a molecular weight of 425.52 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine
PubChem CID142939174
Molecular FormulaC26H29F2NO2
Molecular Weight425.52 g/mol
Exact Mass425.22
IUPAC Name4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine
SMILESCc1ccc(C2(OCC3=CC=CCC3)CCNCC2OCc2c(F)cccc2F)cc1
InChIInChI=1S/C26H29F2NO2/c1-19-10-12-21(13-11-19)26(31-17-20-6-3-2-4-7-20)14-15-29-16-25(26)30-18-22-23(27)8-5-9-24(22)28/h2-3,5-6,8-13,25,29H,4,7,14-18H2,1H3
InChIKeyGKTPPKZUXXOPGJ-UHFFFAOYSA-N
XLogP5.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine (CID 142939174) is 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine is Cc1ccc(C2(OCC3=CC=CCC3)CCNCC2OCc2c(F)cccc2F)cc1.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine?
The InChIKey is GKTPPKZUXXOPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO2/c1-19-10-12-21(13-11-19)26(31-17-20-6-3-2-4-7-20)14-15-29-16-25(26)30-18-22-23(27)8-5-9-24(22)28/h2-3,5-6,8-13,25,29H,4,7,14-18H2,1H3.
What are the key properties of 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine?
4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine has a molecular weight of 425.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-ylmethoxy)-3-[(2,6-difluorophenyl)methoxy]-4-(4-methylphenyl)piperidine is sourced from PubChem (CID 142939174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).