3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

C26H31F2N3O2 — CID 76839761

IUPAC3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccncc3)CC2)CC1
InChIInChI=1S/C26H31F2N3O2/c27-23-15-19(16-24(28)17-23)1-2-26(33)31-13-7-22(8-14-31)25(18-32)30-11-5-21(6-12-30)20-3-9-29-10-4-20/h1-4,9-10,15-17,21-22,25,32H,5-8,11-14,18H2
InChIKeySRMMYAJIAQHNTQ-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.85
Rot. Bonds6

About 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 76839761) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID76839761
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC Name3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccncc3)CC2)CC1
InChIInChI=1S/C26H31F2N3O2/c27-23-15-19(16-24(28)17-23)1-2-26(33)31-13-7-22(8-14-31)25(18-32)30-11-5-21(6-12-30)20-3-9-29-10-4-20/h1-4,9-10,15-17,21-22,25,32H,5-8,11-14,18H2
InChIKeySRMMYAJIAQHNTQ-UHFFFAOYSA-N
XLogP3.85
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.85
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-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
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-[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
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
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
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)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 75407583
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
(5R)-5-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 42407203
(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
(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 143208489

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccncc3)CC2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SRMMYAJIAQHNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c27-23-15-19(16-24(28)17-23)1-2-26(33)31-13-7-22(8-14-31)25(18-32)30-11-5-21(6-12-30)20-3-9-29-10-4-20/h1-4,9-10,15-17,21-22,25,32H,5-8,11-14,18H2.
What are the key properties of 3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?
3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.55 g/mol, XLogP of 3.85, 6 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-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76839761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).