3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one

C29H36F2N2O3 — CID 69450143

IUPAC3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(CO)C3CCN(C(=O)C=Cc4cc(F)cc(F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H36F2N2O3/c1-36-28-5-3-22(4-6-28)23-8-12-32(13-9-23)19-25(20-34)24-10-14-33(15-11-24)29(35)7-2-21-16-26(30)18-27(31)17-21/h2-7,16-18,23-25,34H,8-15,19-20H2,1H3
InChIKeyMCTRKJVFOKNOJG-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.71
Rot. Bonds8

About 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 69450143) has the molecular formula C29H36F2N2O3 and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID69450143
Molecular FormulaC29H36F2N2O3
Molecular Weight498.61 g/mol
Exact Mass498.27
IUPAC Name3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(CO)C3CCN(C(=O)C=Cc4cc(F)cc(F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H36F2N2O3/c1-36-28-5-3-22(4-6-28)23-8-12-32(13-9-23)19-25(20-34)24-10-14-33(15-11-24)29(35)7-2-21-16-26(30)18-27(31)17-21/h2-7,16-18,23-25,34H,8-15,19-20H2,1H3
InChIKeyMCTRKJVFOKNOJG-UHFFFAOYSA-N
XLogP4.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 160530295
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 69407253
3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839761
(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
1-[4-[1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 76839732
1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 76839726
1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 69405819
2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 59305233
tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 160614400

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 69450143) is 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C2CCN(CC(CO)C3CCN(C(=O)C=Cc4cc(F)cc(F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MCTRKJVFOKNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N2O3/c1-36-28-5-3-22(4-6-28)23-8-12-32(13-9-23)19-25(20-34)24-10-14-33(15-11-24)29(35)7-2-21-16-26(30)18-27(31)17-21/h2-7,16-18,23-25,34H,8-15,19-20H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?
3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 498.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69450143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).