1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one

C25H29ClF3NO3 — CID 44536974

IUPAC1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H29ClF3NO3/c1-3-5-18(2)23(31)30-12-13-33-24(16-30,20-8-10-22(26)11-9-20)17-32-15-19-6-4-7-21(14-19)25(27,28)29/h4,6-11,14,18H,3,5,12-13,15-17H2,1-2H3
InChIKeyNMJMDSVFZKLLII-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.07
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one

1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one (PubChem CID 44536974) has the molecular formula C25H29ClF3NO3 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one
PubChem CID44536974
Molecular FormulaC25H29ClF3NO3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Name1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H29ClF3NO3/c1-3-5-18(2)23(31)30-12-13-33-24(16-30,20-8-10-22(26)11-9-20)17-32-15-19-6-4-7-21(14-19)25(27,28)29/h4,6-11,14,18H,3,5,12-13,15-17H2,1-2H3
InChIKeyNMJMDSVFZKLLII-UHFFFAOYSA-N
XLogP6.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one (CID 44536974) is 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one?
The InChIKey is NMJMDSVFZKLLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO3/c1-3-5-18(2)23(31)30-12-13-33-24(16-30,20-8-10-22(26)11-9-20)17-32-15-19-6-4-7-21(14-19)25(27,28)29/h4,6-11,14,18H,3,5,12-13,15-17H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one?
1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one has a molecular weight of 483.96 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one is sourced from PubChem (CID 44536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).