1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid

C17H22Cl2F3N3O6 — CID 69059596

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)CN(Cc1ccc(Cl)cc1Cl)N[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H16Cl2F3N3.C4H6O6/c14-10-2-1-9(12(15)5-10)7-21(8-13(16,17)18)20-11-3-4-19-6-11;5-1(3(7)8)2(6)4(9)10/h1-2,5,11,19-20H,3-4,6-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1
InChIKeyQCSMJPGYQKIZDY-MERQFXBCSA-N
MW492.28 g/mol
LogP1.10
Rot. Bonds8

About 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid

1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid (PubChem CID 69059596) has the molecular formula C17H22Cl2F3N3O6 and a molecular weight of 492.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
PubChem CID69059596
Molecular FormulaC17H22Cl2F3N3O6
Molecular Weight492.28 g/mol
Exact Mass491.08
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)CN(Cc1ccc(Cl)cc1Cl)N[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H16Cl2F3N3.C4H6O6/c14-10-2-1-9(12(15)5-10)7-21(8-13(16,17)18)20-11-3-4-19-6-11;5-1(3(7)8)2(6)4(9)10/h1-2,5,11,19-20H,3-4,6-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1
InChIKeyQCSMJPGYQKIZDY-MERQFXBCSA-N
XLogP1.10
TPSA142.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid (CID 69059596) is 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid is FC(F)(F)CN(Cc1ccc(Cl)cc1Cl)N[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The InChIKey is QCSMJPGYQKIZDY-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16Cl2F3N3.C4H6O6/c14-10-2-1-9(12(15)5-10)7-21(8-13(16,17)18)20-11-3-4-19-6-11;5-1(3(7)8)2(6)4(9)10/h1-2,5,11,19-20H,3-4,6-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid has a molecular weight of 492.28 g/mol, XLogP of 1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69059596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).