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

C28H32F2N2O4 — CID 76839732

IUPAC1-[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
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C28H32F2N2O4/c29-23-13-19(14-24(30)16-23)1-4-28(34)32-11-7-21(8-12-32)25(17-33)31-9-5-20(6-10-31)22-2-3-26-27(15-22)36-18-35-26/h1-4,13-16,20-21,25,33H,5-12,17-18H2
InChIKeyRRUKTYXQZBOROU-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.19
Rot. Bonds6

About 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

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 (PubChem CID 76839732) has the molecular formula C28H32F2N2O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID76839732
Molecular FormulaC28H32F2N2O4
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name1-[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
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C28H32F2N2O4/c29-23-13-19(14-24(30)16-23)1-4-28(34)32-11-7-21(8-12-32)25(17-33)31-9-5-20(6-10-31)22-2-3-26-27(15-22)36-18-35-26/h1-4,13-16,20-21,25,33H,5-12,17-18H2
InChIKeyRRUKTYXQZBOROU-UHFFFAOYSA-N
XLogP4.19
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839761
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
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
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 117055160
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377
1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 76839729
N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide
CID 76839754
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839744
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
CID 134044150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is RRUKTYXQZBOROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O4/c29-23-13-19(14-24(30)16-23)1-4-28(34)32-11-7-21(8-12-32)25(17-33)31-9-5-20(6-10-31)22-2-3-26-27(15-22)36-18-35-26/h1-4,13-16,20-21,25,33H,5-12,17-18H2.
What are the key properties of 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?
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 has a molecular weight of 498.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76839732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).