N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide

C15H12ClF3N4O3 — CID 58932649

IUPACN-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1c(N2C(=O)[C@H](CNC(=O)C(F)(F)F)N(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C15H12ClF3N4O3/c1-7-9(4-3-8(5-20)11(7)16)23-12(24)10(22(2)14(23)26)6-21-13(25)15(17,18)19/h3-4,10H,6H2,1-2H3,(H,21,25)/t10-/m0/s1
InChIKeyCTUXVTGHTQKNGY-JTQLQIEISA-N
MW388.73 g/mol
LogP1.97
Rot. Bonds3

About N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 58932649) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID58932649
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC NameN-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1c(N2C(=O)[C@H](CNC(=O)C(F)(F)F)N(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C15H12ClF3N4O3/c1-7-9(4-3-8(5-20)11(7)16)23-12(24)10(22(2)14(23)26)6-21-13(25)15(17,18)19/h3-4,10H,6H2,1-2H3,(H,21,25)/t10-/m0/s1
InChIKeyCTUXVTGHTQKNGY-JTQLQIEISA-N
XLogP1.97
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 58932649) is N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide is Cc1c(N2C(=O)[C@H](CNC(=O)C(F)(F)F)N(C)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is CTUXVTGHTQKNGY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c1-7-9(4-3-8(5-20)11(7)16)23-12(24)10(22(2)14(23)26)6-21-13(25)15(17,18)19/h3-4,10H,6H2,1-2H3,(H,21,25)/t10-/m0/s1.
What are the key properties of N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 388.73 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58932649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).