3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one

C26H25Cl2F6NO4 — CID 21200461

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25Cl2F6NO4/c27-20-5-4-17(12-21(20)28)24(6-8-38-22-3-1-2-7-37-22)14-35(23(36)39-15-24)13-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,22H,1-3,6-8,13-15H2
InChIKeyGUCVMFGUWHBDBU-UHFFFAOYSA-N
MW600.38 g/mol
LogP7.85
Rot. Bonds7

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one (PubChem CID 21200461) has the molecular formula C26H25Cl2F6NO4 and a molecular weight of 600.38 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one
PubChem CID21200461
Molecular FormulaC26H25Cl2F6NO4
Molecular Weight600.38 g/mol
Exact Mass599.11
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25Cl2F6NO4/c27-20-5-4-17(12-21(20)28)24(6-8-38-22-3-1-2-7-37-22)14-35(23(36)39-15-24)13-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,22H,1-3,6-8,13-15H2
InChIKeyGUCVMFGUWHBDBU-UHFFFAOYSA-N
XLogP7.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.38
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one 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 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one (CID 21200461) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one is O=C1OCC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one?
The InChIKey is GUCVMFGUWHBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F6NO4/c27-20-5-4-17(12-21(20)28)24(6-8-38-22-3-1-2-7-37-22)14-35(23(36)39-15-24)13-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,22H,1-3,6-8,13-15H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one has a molecular weight of 600.38 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 21200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).