(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one

C28H35F2N3O — CID 172734214

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC1(c2ccccc2)CCN(CCCN2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C28H35F2N3O/c1-28(24-6-3-2-4-7-24)10-14-31(15-11-28)12-5-13-32-16-18-33(19-17-32)27(34)9-8-23-20-25(29)22-26(30)21-23/h2-4,6-9,20-22H,5,10-19H2,1H3/b9-8+
InChIKeyIFBAOIIJZATYOY-CMDGGOBGSA-N
MW467.60 g/mol
LogP4.57
Rot. Bonds7

About (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172734214) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172734214
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC1(c2ccccc2)CCN(CCCN2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C28H35F2N3O/c1-28(24-6-3-2-4-7-24)10-14-31(15-11-28)12-5-13-32-16-18-33(19-17-32)27(34)9-8-23-20-25(29)22-26(30)21-23/h2-4,6-9,20-22H,5,10-19H2,1H3/b9-8+
InChIKeyIFBAOIIJZATYOY-CMDGGOBGSA-N
XLogP4.57
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172725291
(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
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 72687142
1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
CID 26317705
6-[(E)-3-(4-methyl-4-phenylazepan-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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CID 141229851
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one (CID 172734214) is (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one is CC1(c2ccccc2)CCN(CCCN2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IFBAOIIJZATYOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H35F2N3O/c1-28(24-6-3-2-4-7-24)10-14-31(15-11-28)12-5-13-32-16-18-33(19-17-32)27(34)9-8-23-20-25(29)22-26(30)21-23/h2-4,6-9,20-22H,5,10-19H2,1H3/b9-8+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).