N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

C22H23F3N4O3S — CID 134584339

IUPACN-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C22H23F3N4O3S/c1-15-4-2-3-5-18(15)29(21(32)28-10-12-33-13-11-28)14-16-6-8-17(9-7-16)19(30)26-27-20(31)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyXDLAKZPMQYBUJW-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.49
Rot. Bonds4

About N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 134584339) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID134584339
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC NameN-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C22H23F3N4O3S/c1-15-4-2-3-5-18(15)29(21(32)28-10-12-33-13-11-28)14-16-6-8-17(9-7-16)19(30)26-27-20(31)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyXDLAKZPMQYBUJW-UHFFFAOYSA-N
XLogP3.49
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (CID 134584339) is N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is Cc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)C(=O)N1CCSCC1.
What is the InChIKey of N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is XDLAKZPMQYBUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-15-4-2-3-5-18(15)29(21(32)28-10-12-33-13-11-28)14-16-6-8-17(9-7-16)19(30)26-27-20(31)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).