1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one

C18H21F2N3O3 — CID 172889905

IUPAC1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C18H21F2N3O3/c1-2-17(24)23-9-10-26-16(12-23)18(25)22-7-5-21(6-8-22)15-4-3-13(19)11-14(15)20/h2-4,11,16H,1,5-10,12H2/t16-/m0/s1
InChIKeyROLDDOPPCOMQQU-INIZCTEOSA-N
MW365.38 g/mol
LogP1.03
Rot. Bonds3

About 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one

1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 172889905) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID172889905
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C18H21F2N3O3/c1-2-17(24)23-9-10-26-16(12-23)18(25)22-7-5-21(6-8-22)15-4-3-13(19)11-14(15)20/h2-4,11,16H,1,5-10,12H2/t16-/m0/s1
InChIKeyROLDDOPPCOMQQU-INIZCTEOSA-N
XLogP1.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 166262357
[4-(2,5-difluorophenyl)piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119887901
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
1-[2-(2,4-difluoro-6-methoxyphenyl)morpholin-4-yl]prop-2-en-1-one
CID 139015316
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one (CID 172889905) is 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCO[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1.
What is the InChIKey of 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is ROLDDOPPCOMQQU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-2-17(24)23-9-10-26-16(12-23)18(25)22-7-5-21(6-8-22)15-4-3-13(19)11-14(15)20/h2-4,11,16H,1,5-10,12H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one?
1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 365.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 172889905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).