(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

C19H25FN4O4 — CID 146466852

IUPAC(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H25FN4O4/c1-11-10-24(19(27)28)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18(26)22-21-17(25)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/t11-,12+,16?/m1/s1
InChIKeyJUOXWJOXBRATIY-WWMUWCCSSA-N
MW392.43 g/mol
LogP1.50
Rot. Bonds4

About (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466852) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466852
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H25FN4O4/c1-11-10-24(19(27)28)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18(26)22-21-17(25)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/t11-,12+,16?/m1/s1
InChIKeyJUOXWJOXBRATIY-WWMUWCCSSA-N
XLogP1.50
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466852) is (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NNC(=O)C1CC1)c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is JUOXWJOXBRATIY-WWMUWCCSSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-11-10-24(19(27)28)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18(26)22-21-17(25)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/t11-,12+,16?/m1/s1.
What are the key properties of (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).