[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate

C21H23ClF4N4O3 — CID 123621417

IUPAC[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESCC(C)c1nccc(C2CN(CC(OC(=O)Nc3ccc(Cl)c(F)c3)C(F)(F)F)CCO2)n1
InChIInChI=1S/C21H23ClF4N4O3/c1-12(2)19-27-6-5-16(29-19)17-10-30(7-8-32-17)11-18(21(24,25)26)33-20(31)28-13-3-4-14(22)15(23)9-13/h3-6,9,12,17-18H,7-8,10-11H2,1-2H3,(H,28,31)
InChIKeyFKGWOXVYKGMRIU-UHFFFAOYSA-N
MW490.89 g/mol
LogP4.95
Rot. Bonds6

About [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate

[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (PubChem CID 123621417) has the molecular formula C21H23ClF4N4O3 and a molecular weight of 490.89 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
PubChem CID123621417
Molecular FormulaC21H23ClF4N4O3
Molecular Weight490.89 g/mol
Exact Mass490.14
IUPAC Name[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESCC(C)c1nccc(C2CN(CC(OC(=O)Nc3ccc(Cl)c(F)c3)C(F)(F)F)CCO2)n1
InChIInChI=1S/C21H23ClF4N4O3/c1-12(2)19-27-6-5-16(29-19)17-10-30(7-8-32-17)11-18(21(24,25)26)33-20(31)28-13-3-4-14(22)15(23)9-13/h3-6,9,12,17-18H,7-8,10-11H2,1-2H3,(H,28,31)
InChIKeyFKGWOXVYKGMRIU-UHFFFAOYSA-N
XLogP4.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate 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-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The IUPAC name of [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (CID 123621417) is [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is CC(C)c1nccc(C2CN(CC(OC(=O)Nc3ccc(Cl)c(F)c3)C(F)(F)F)CCO2)n1.
What is the InChIKey of [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The InChIKey is FKGWOXVYKGMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O3/c1-12(2)19-27-6-5-16(29-19)17-10-30(7-8-32-17)11-18(21(24,25)26)33-20(31)28-13-3-4-14(22)15(23)9-13/h3-6,9,12,17-18H,7-8,10-11H2,1-2H3,(H,28,31).
What are the key properties of [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate has a molecular weight of 490.89 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is sourced from PubChem (CID 123621417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).