5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide

C22H24ClFN6O3 — CID 55877318

IUPAC5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1ccc(N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C22H24ClFN6O3/c1-13-10-29(11-14(2)33-13)19-5-4-15(6-18(19)24)9-25-22(31)16-7-17(23)20(8-21(16)32-3)30-12-26-27-28-30/h4-8,12-14H,9-11H2,1-3H3,(H,25,31)
InChIKeyOCXZHSOBWBHMCB-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.01
Rot. Bonds6

About 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide

5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide (PubChem CID 55877318) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
PubChem CID55877318
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Name5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1ccc(N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C22H24ClFN6O3/c1-13-10-29(11-14(2)33-13)19-5-4-15(6-18(19)24)9-25-22(31)16-7-17(23)20(8-21(16)32-3)30-12-26-27-28-30/h4-8,12-14H,9-11H2,1-3H3,(H,25,31)
InChIKeyOCXZHSOBWBHMCB-UHFFFAOYSA-N
XLogP3.01
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The IUPAC name of 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide (CID 55877318) is 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1ccc(N2CC(C)OC(C)C2)c(F)c1.
What is the InChIKey of 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The InChIKey is OCXZHSOBWBHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-13-10-29(11-14(2)33-13)19-5-4-15(6-18(19)24)9-25-22(31)16-7-17(23)20(8-21(16)32-3)30-12-26-27-28-30/h4-8,12-14H,9-11H2,1-3H3,(H,25,31).
What are the key properties of 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide has a molecular weight of 474.92 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 55877318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).