4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one

C21H28F2N2O2 — CID 77456424

IUPAC4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)C=Cc2cc(F)cc(F)c2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H28F2N2O2/c1-13(2)7-18-12-25(19(8-14(3)4)21(27)24-18)20(26)6-5-15-9-16(22)11-17(23)10-15/h5-6,9-11,13-14,18-19H,7-8,12H2,1-4H3,(H,24,27)
InChIKeyXRSXHTULUIOSDQ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.77
Rot. Bonds6

About 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one

4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 77456424) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID77456424
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)C=Cc2cc(F)cc(F)c2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H28F2N2O2/c1-13(2)7-18-12-25(19(8-14(3)4)21(27)24-18)20(26)6-5-15-9-16(22)11-17(23)10-15/h5-6,9-11,13-14,18-19H,7-8,12H2,1-4H3,(H,24,27)
InChIKeyXRSXHTULUIOSDQ-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
CID 77456553
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
CID 77456698
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661438
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456540
4-[2-(4-tert-butylphenyl)cyclopropanecarbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456649
4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 77456424) is 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(C(=O)C=Cc2cc(F)cc(F)c2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is XRSXHTULUIOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-13(2)7-18-12-25(19(8-14(3)4)21(27)24-18)20(26)6-5-15-9-16(22)11-17(23)10-15/h5-6,9-11,13-14,18-19H,7-8,12H2,1-4H3,(H,24,27).
What are the key properties of 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 77456424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).