(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid

C14H15F2N3O2 — CID 68693203

IUPAC(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C14H15F2N3O2/c1-8-7-19(14(20)21)9(2)6-18(8)10-3-12(15)11(5-17)13(16)4-10/h3-4,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyCJRQZMRSNALCTK-DTWKUNHWSA-N
MW295.29 g/mol
LogP2.41
Rot. Bonds1

About (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 68693203) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID68693203
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C14H15F2N3O2/c1-8-7-19(14(20)21)9(2)6-18(8)10-3-12(15)11(5-17)13(16)4-10/h3-4,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1
InChIKeyCJRQZMRSNALCTK-DTWKUNHWSA-N
XLogP2.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid (CID 68693203) is (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(c2cc(F)c(C#N)c(F)c2)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is CJRQZMRSNALCTK-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-8-7-19(14(20)21)9(2)6-18(8)10-3-12(15)11(5-17)13(16)4-10/h3-4,8-9H,6-7H2,1-2H3,(H,20,21)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(4-cyano-3,5-difluorophenyl)-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).