[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C28H36F3N5O4S — CID 169080846

IUPAC[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNC(=O)N2CCOCC2)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N5O4S/c1-26(2,3)23(37)40-17-27(4,19-8-6-9-20(15-19)28(29,30)31)35-24(41)34-21-10-5-7-18(22(21)32)16-33-25(38)36-11-13-39-14-12-36/h5-10,15H,11-14,16-17,32H2,1-4H3,(H,33,38)(H2,34,35,41)
InChIKeyIMORQKUUCKOOOU-UHFFFAOYSA-N
MW595.69 g/mol
LogP4.62
Rot. Bonds7

About [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 169080846) has the molecular formula C28H36F3N5O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID169080846
Molecular FormulaC28H36F3N5O4S
Molecular Weight595.69 g/mol
Exact Mass595.24
IUPAC Name[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNC(=O)N2CCOCC2)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N5O4S/c1-26(2,3)23(37)40-17-27(4,19-8-6-9-20(15-19)28(29,30)31)35-24(41)34-21-10-5-7-18(22(21)32)16-33-25(38)36-11-13-39-14-12-36/h5-10,15H,11-14,16-17,32H2,1-4H3,(H,33,38)(H2,34,35,41)
InChIKeyIMORQKUUCKOOOU-UHFFFAOYSA-N
XLogP4.62
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 169080846) is [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNC(=O)N2CCOCC2)c1N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is IMORQKUUCKOOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4S/c1-26(2,3)23(37)40-17-27(4,19-8-6-9-20(15-19)28(29,30)31)35-24(41)34-21-10-5-7-18(22(21)32)16-33-25(38)36-11-13-39-14-12-36/h5-10,15H,11-14,16-17,32H2,1-4H3,(H,33,38)(H2,34,35,41).
What are the key properties of [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 595.69 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 169080846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).