[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine

C27H24Cl2F3N3O4 — CID 70002719

IUPAC[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)c1cccc(CCl)c1
InChIInChI=1S/C24H15Cl2F3N2O4.C3H9N/c25-12-14-2-1-3-16(10-14)22(32)34-20-9-8-19(26)11-17(20)13-31-23(33)35-21(30-31)15-4-6-18(7-5-15)24(27,28)29;1-4(2)3/h1-11H,12-13H2;1-3H3
InChIKeySPCLTMBHKPUAJE-UHFFFAOYSA-N
MW582.41 g/mol
LogP6.36
Rot. Bonds6

About [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine

[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine (PubChem CID 70002719) has the molecular formula C27H24Cl2F3N3O4 and a molecular weight of 582.41 g/mol. Its IUPAC name is [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine
PubChem CID70002719
Molecular FormulaC27H24Cl2F3N3O4
Molecular Weight582.41 g/mol
Exact Mass581.11
IUPAC Name[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)c1cccc(CCl)c1
InChIInChI=1S/C24H15Cl2F3N2O4.C3H9N/c25-12-14-2-1-3-16(10-14)22(32)34-20-9-8-19(26)11-17(20)13-31-23(33)35-21(30-31)15-4-6-18(7-5-15)24(27,28)29;1-4(2)3/h1-11H,12-13H2;1-3H3
InChIKeySPCLTMBHKPUAJE-UHFFFAOYSA-N
XLogP6.36
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine?
The IUPAC name of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine (CID 70002719) is [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine.
What is the SMILES notation for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine?
The canonical SMILES for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine is CN(C)C.O=C(Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O)c1cccc(CCl)c1.
What is the InChIKey of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine?
The InChIKey is SPCLTMBHKPUAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O4.C3H9N/c25-12-14-2-1-3-16(10-14)22(32)34-20-9-8-19(26)11-17(20)13-31-23(33)35-21(30-31)15-4-6-18(7-5-15)24(27,28)29;1-4(2)3/h1-11H,12-13H2;1-3H3.
What are the key properties of [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine?
[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine has a molecular weight of 582.41 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenyl] 3-(chloromethyl)benzoate;N,N-dimethylmethanamine is sourced from PubChem (CID 70002719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).