(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one

C21H26F2N2O3 — CID 170156633

IUPAC(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOC1CCC(C(=O)N2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H26F2N2O3/c1-28-17-6-4-16(5-7-17)21(27)25-12-10-24(11-13-25)20(26)9-3-15-2-8-18(22)19(23)14-15/h2-3,8-9,14,16-17H,4-7,10-13H2,1H3/b9-3+
InChIKeyPYDCKWFHCAIADH-YCRREMRBSA-N
MW392.45 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 170156633) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID170156633
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOC1CCC(C(=O)N2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H26F2N2O3/c1-28-17-6-4-16(5-7-17)21(27)25-12-10-24(11-13-25)20(26)9-3-15-2-8-18(22)19(23)14-15/h2-3,8-9,14,16-17H,4-7,10-13H2,1H3/b9-3+
InChIKeyPYDCKWFHCAIADH-YCRREMRBSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.85
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)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
CID 56511102
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 17418117
(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 141141574
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one (CID 170156633) is (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one is COC1CCC(C(=O)N2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PYDCKWFHCAIADH-YCRREMRBSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-28-17-6-4-16(5-7-17)21(27)25-12-10-24(11-13-25)20(26)9-3-15-2-8-18(22)19(23)14-15/h2-3,8-9,14,16-17H,4-7,10-13H2,1H3/b9-3+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 392.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170156633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).