(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid

C16H19Cl3F3N5O4 — CID 11533554

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18Cl3N5O2.C2HF3O2/c1-9(2)8-22(11-5-6-19-10(7-18)20-11)21-12(23)24-13(3,4)14(15,16)17;3-2(4,5)1(6)7/h5-6,9H,8H2,1-4H3,(H,21,23);(H,6,7)
InChIKeyNINYKHKYBHHIPE-UHFFFAOYSA-N
MW508.71 g/mol
LogP4.23
Rot. Bonds5

About (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid

(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 11533554) has the molecular formula C16H19Cl3F3N5O4 and a molecular weight of 508.71 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
PubChem CID11533554
Molecular FormulaC16H19Cl3F3N5O4
Molecular Weight508.71 g/mol
Exact Mass507.05
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18Cl3N5O2.C2HF3O2/c1-9(2)8-22(11-5-6-19-10(7-18)20-11)21-12(23)24-13(3,4)14(15,16)17;3-2(4,5)1(6)7/h5-6,9H,8H2,1-4H3,(H,21,23);(H,6,7)
InChIKeyNINYKHKYBHHIPE-UHFFFAOYSA-N
XLogP4.23
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid (CID 11533554) is (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid is CC(C)CN(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)c1ccnc(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is NINYKHKYBHHIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N5O2.C2HF3O2/c1-9(2)8-22(11-5-6-19-10(7-18)20-11)21-12(23)24-13(3,4)14(15,16)17;3-2(4,5)1(6)7/h5-6,9H,8H2,1-4H3,(H,21,23);(H,6,7).
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
(1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 508.71 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).