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

C21H18ClF7N2O3 — CID 123444103

IUPAC[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2cccc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C21H18ClF7N2O3/c22-15-5-4-14(9-16(15)23)30-19(32)34-18(21(27,28)29)11-31-6-7-33-17(10-31)12-2-1-3-13(8-12)20(24,25)26/h1-5,8-9,17-18H,6-7,10-11H2,(H,30,32)
InChIKeyQFYFUIIZYJWVFJ-UHFFFAOYSA-N
MW514.83 g/mol
LogP6.05
Rot. Bonds5

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

[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (PubChem CID 123444103) has the molecular formula C21H18ClF7N2O3 and a molecular weight of 514.83 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
PubChem CID123444103
Molecular FormulaC21H18ClF7N2O3
Molecular Weight514.83 g/mol
Exact Mass514.09
IUPAC Name[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2cccc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C21H18ClF7N2O3/c22-15-5-4-14(9-16(15)23)30-19(32)34-18(21(27,28)29)11-31-6-7-33-17(10-31)12-2-1-3-13(8-12)20(24,25)26/h1-5,8-9,17-18H,6-7,10-11H2,(H,30,32)
InChIKeyQFYFUIIZYJWVFJ-UHFFFAOYSA-N
XLogP6.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.83
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (CID 123444103) is [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is O=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2cccc(C(F)(F)F)c2)C1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The InChIKey is QFYFUIIZYJWVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF7N2O3/c22-15-5-4-14(9-16(15)23)30-19(32)34-18(21(27,28)29)11-31-6-7-33-17(10-31)12-2-1-3-13(8-12)20(24,25)26/h1-5,8-9,17-18H,6-7,10-11H2,(H,30,32).
What are the key properties of [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate has a molecular weight of 514.83 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is sourced from PubChem (CID 123444103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).