4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane

C23H29ClF4N2O4S — CID 145132144

IUPAC4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane
SMILESCC.CF.Cc1cc(C(=O)NS(C)=O)ccc1OCC1CCN1c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF3N2O4S.C2H6.CH3F/c1-12-9-13(19(27)25-31(2)28)3-5-17(12)29-11-15-7-8-26(15)14-4-6-18(16(21)10-14)30-20(22,23)24;2*1-2/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,25,27);1-2H3;1H3
InChIKeyVSSZBBPCCPMNIE-UHFFFAOYSA-N
MW541.01 g/mol
LogP5.84
Rot. Bonds7

About 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane

4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane (PubChem CID 145132144) has the molecular formula C23H29ClF4N2O4S and a molecular weight of 541.01 g/mol. Its IUPAC name is 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane.

Molecular Properties

Compound Name4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane
PubChem CID145132144
Molecular FormulaC23H29ClF4N2O4S
Molecular Weight541.01 g/mol
Exact Mass540.15
IUPAC Name4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane
SMILESCC.CF.Cc1cc(C(=O)NS(C)=O)ccc1OCC1CCN1c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H20ClF3N2O4S.C2H6.CH3F/c1-12-9-13(19(27)25-31(2)28)3-5-17(12)29-11-15-7-8-26(15)14-4-6-18(16(21)10-14)30-20(22,23)24;2*1-2/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,25,27);1-2H3;1H3
InChIKeyVSSZBBPCCPMNIE-UHFFFAOYSA-N
XLogP5.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane?
The IUPAC name of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane (CID 145132144) is 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane.
What is the SMILES notation for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane?
The canonical SMILES for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane is CC.CF.Cc1cc(C(=O)NS(C)=O)ccc1OCC1CCN1c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane?
The InChIKey is VSSZBBPCCPMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S.C2H6.CH3F/c1-12-9-13(19(27)25-31(2)28)3-5-17(12)29-11-15-7-8-26(15)14-4-6-18(16(21)10-14)30-20(22,23)24;2*1-2/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,25,27);1-2H3;1H3.
What are the key properties of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane?
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane has a molecular weight of 541.01 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane is sourced from PubChem (CID 145132144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).