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

C21H27F3N2O2 — CID 77456553

IUPAC3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESCC(C)CC1CN(C(=O)C=Cc2cc(F)c(F)c(F)c2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H27F3N2O2/c1-12(2)7-15-11-26(18(8-13(3)4)21(28)25-15)19(27)6-5-14-9-16(22)20(24)17(23)10-14/h5-6,9-10,12-13,15,18H,7-8,11H2,1-4H3,(H,25,28)
InChIKeyLTFZXBOZJGKBOR-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.90
Rot. Bonds6

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

3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one (PubChem CID 77456553) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
PubChem CID77456553
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESCC(C)CC1CN(C(=O)C=Cc2cc(F)c(F)c(F)c2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H27F3N2O2/c1-12(2)7-15-11-26(18(8-13(3)4)21(28)25-15)19(27)6-5-14-9-16(22)20(24)17(23)10-14/h5-6,9-10,12-13,15,18H,7-8,11H2,1-4H3,(H,25,28)
InChIKeyLTFZXBOZJGKBOR-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456424
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
CID 77456698
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-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 142689002
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520
4-[2-(4-chlorophenyl)cyclopropanecarbonyl]-6-(cyclopropylmethyl)-3-(2-methylpropyl)piperazin-2-one
CID 77456720
(E)-N-methoxy-N-methyl-3-(3,4,5-trifluorophenyl)prop-2-enamide
CID 75480899
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 77000406

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one (CID 77456553) is 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one is CC(C)CC1CN(C(=O)C=Cc2cc(F)c(F)c(F)c2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one?
The InChIKey is LTFZXBOZJGKBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-12(2)7-15-11-26(18(8-13(3)4)21(28)25-15)19(27)6-5-14-9-16(22)20(24)17(23)10-14/h5-6,9-10,12-13,15,18H,7-8,11H2,1-4H3,(H,25,28).
What are the key properties of 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one?
3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one has a molecular weight of 396.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 77456553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).