[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate

C42H45FN2O5 — CID 175410835

IUPAC[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC1(O)CCNC(C2(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)C=CC=CC2)C1
InChIInChI=1S/C42H45FN2O5/c1-30(46)50-40(2,3)29-41(47)23-24-44-37(26-41)42(21-11-6-12-22-42)35-19-17-33(25-36(35)43)34-18-20-38(48-27-31-13-7-4-8-14-31)45-39(34)49-28-32-15-9-5-10-16-32/h4-21,25,37,44,47H,22-24,26-29H2,1-3H3
InChIKeyPPGWUDAWQHUHFG-UHFFFAOYSA-N
MW676.83 g/mol
LogP8.01
Rot. Bonds12

About [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate

[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate (PubChem CID 175410835) has the molecular formula C42H45FN2O5 and a molecular weight of 676.83 g/mol. Its IUPAC name is [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate
PubChem CID175410835
Molecular FormulaC42H45FN2O5
Molecular Weight676.83 g/mol
Exact Mass676.33
IUPAC Name[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC1(O)CCNC(C2(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)C=CC=CC2)C1
InChIInChI=1S/C42H45FN2O5/c1-30(46)50-40(2,3)29-41(47)23-24-44-37(26-41)42(21-11-6-12-22-42)35-19-17-33(25-36(35)43)34-18-20-38(48-27-31-13-7-4-8-14-31)45-39(34)49-28-32-15-9-5-10-16-32/h4-21,25,37,44,47H,22-24,26-29H2,1-3H3
InChIKeyPPGWUDAWQHUHFG-UHFFFAOYSA-N
XLogP8.01
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate (CID 175410835) is [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CC1(O)CCNC(C2(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3F)C=CC=CC2)C1.
What is the InChIKey of [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate?
The InChIKey is PPGWUDAWQHUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN2O5/c1-30(46)50-40(2,3)29-41(47)23-24-44-37(26-41)42(21-11-6-12-22-42)35-19-17-33(25-36(35)43)34-18-20-38(48-27-31-13-7-4-8-14-31)45-39(34)49-28-32-15-9-5-10-16-32/h4-21,25,37,44,47H,22-24,26-29H2,1-3H3.
What are the key properties of [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate?
[1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate has a molecular weight of 676.83 g/mol, XLogP of 8.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]cyclohexa-2,4-dien-1-yl]-4-hydroxypiperidin-4-yl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 175410835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).