4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid

C13H15F2N3O3 — CID 130202864

IUPAC4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2cc(F)c(C(N)=O)c(F)c2)CCN1C(=O)O
InChIInChI=1S/C13H15F2N3O3/c1-7-6-17(2-3-18(7)13(20)21)8-4-9(14)11(12(16)19)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,20,21)
InChIKeyLGEHOWWIBFSHQZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.25
Rot. Bonds2

About 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid

4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid (PubChem CID 130202864) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid
PubChem CID130202864
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2cc(F)c(C(N)=O)c(F)c2)CCN1C(=O)O
InChIInChI=1S/C13H15F2N3O3/c1-7-6-17(2-3-18(7)13(20)21)8-4-9(14)11(12(16)19)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,20,21)
InChIKeyLGEHOWWIBFSHQZ-UHFFFAOYSA-N
XLogP1.25
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
CID 146567123
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105411
4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 69098618
(2S)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylic acid
CID 68869726
4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 154467335
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid (CID 130202864) is 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid is CC1CN(c2cc(F)c(C(N)=O)c(F)c2)CCN1C(=O)O.
What is the InChIKey of 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid?
The InChIKey is LGEHOWWIBFSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-7-6-17(2-3-18(7)13(20)21)8-4-9(14)11(12(16)19)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,20,21).
What are the key properties of 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid?
4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 130202864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).