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

C18H25ClF3N3O6 — CID 69059048

IUPAC1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
SMILESCc1cccc(CN(CC(F)(F)F)N[C@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H19ClF3N3.C4H6O6/c1-10-3-2-4-11(13(10)15)8-21(9-14(16,17)18)20-12-5-6-19-7-12;5-1(3(7)8)2(6)4(9)10/h2-4,12,19-20H,5-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1
InChIKeyMOTHLSIVZPGHMN-YDALLXLXSA-N
MW471.86 g/mol
LogP0.76
Rot. Bonds8

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

1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid (PubChem CID 69059048) has the molecular formula C18H25ClF3N3O6 and a molecular weight of 471.86 g/mol. Its IUPAC name is 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
PubChem CID69059048
Molecular FormulaC18H25ClF3N3O6
Molecular Weight471.86 g/mol
Exact Mass471.14
IUPAC Name1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
SMILESCc1cccc(CN(CC(F)(F)F)N[C@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C14H19ClF3N3.C4H6O6/c1-10-3-2-4-11(13(10)15)8-21(9-14(16,17)18)20-12-5-6-19-7-12;5-1(3(7)8)2(6)4(9)10/h2-4,12,19-20H,5-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1
InChIKeyMOTHLSIVZPGHMN-YDALLXLXSA-N
XLogP0.76
TPSA142.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 50.76
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-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid (CID 69059048) is 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid is Cc1cccc(CN(CC(F)(F)F)N[C@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
The InChIKey is MOTHLSIVZPGHMN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19ClF3N3.C4H6O6/c1-10-3-2-4-11(13(10)15)8-21(9-14(16,17)18)20-12-5-6-19-7-12;5-1(3(7)8)2(6)4(9)10/h2-4,12,19-20H,5-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1.
What are the key properties of 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid?
1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid has a molecular weight of 471.86 g/mol, XLogP of 0.76, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69059048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).