3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

C14H14F2N2O3 — CID 77051996

IUPAC3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCN(c2c(F)cc(C=CC(=O)O)cc2F)CC1=O
InChIInChI=1S/C14H14F2N2O3/c1-17-4-5-18(8-12(17)19)14-10(15)6-9(7-11(14)16)2-3-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
InChIKeyYKDYNBVUQOHRHX-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.34
Rot. Bonds3

About 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77051996) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID77051996
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCN(c2c(F)cc(C=CC(=O)O)cc2F)CC1=O
InChIInChI=1S/C14H14F2N2O3/c1-17-4-5-18(8-12(17)19)14-10(15)6-9(7-11(14)16)2-3-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
InChIKeyYKDYNBVUQOHRHX-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-5-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 106531558
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046
3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 102889224
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983668
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695946
3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 77052014
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
4-(2-amino-4,5-difluorophenyl)-1-methylpiperazin-2-one
CID 112751827

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 77051996) is 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is CN1CCN(c2c(F)cc(C=CC(=O)O)cc2F)CC1=O.
What is the InChIKey of 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is YKDYNBVUQOHRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-17-4-5-18(8-12(17)19)14-10(15)6-9(7-11(14)16)2-3-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21).
What are the key properties of 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 296.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77051996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).