4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide

C18H18ClF3N2O5S — CID 155550095

IUPAC4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide
SMILESCC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)(F)F)cc1Cl
InChIInChI=1S/C18H18ClF3N2O5S/c1-10(2)9-28-17-14(19)6-12(8-23-17)13-5-4-11(16(25)24-30(3,26)27)7-15(13)29-18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyNAEGMPJMPOMSEN-UHFFFAOYSA-N
MW466.87 g/mol
LogP4.02
Rot. Bonds7

About 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide

4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide (PubChem CID 155550095) has the molecular formula C18H18ClF3N2O5S and a molecular weight of 466.87 g/mol. Its IUPAC name is 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide
PubChem CID155550095
Molecular FormulaC18H18ClF3N2O5S
Molecular Weight466.87 g/mol
Exact Mass466.06
IUPAC Name4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide
SMILESCC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)(F)F)cc1Cl
InChIInChI=1S/C18H18ClF3N2O5S/c1-10(2)9-28-17-14(19)6-12(8-23-17)13-5-4-11(16(25)24-30(3,26)27)7-15(13)29-18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyNAEGMPJMPOMSEN-UHFFFAOYSA-N
XLogP4.02
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-(2-methoxyethoxy)phenyl]-2-methyl-N-(pentylsulfonyl)propanamide
CID 68552841
4-(4-chlorophenoxy)-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
CID 71582575
4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-(methylsulfonyl)benzamide
CID 71612390
4-{[(5-Chloro-6-isopropoxypyridin-3-yl)oxy]methyl}-N-[(dimethylamino)sulfonyl]-2,5-difluorobenzamide
CID 71616019
US10071957, Example 87
CID 90021555
US9663508, Example 702
CID 117993874
US9663508, Example 382
CID 117993881
4-[5-chloro-6-[(1-methylcyclopropyl)methoxy]-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 117993884
US9663508, Example 348
CID 117993886
4-(6-(3,5-dichlorophenoxy)-5-(trifluoromethyl)pyridin-3-yl)-3-methoxy-N-(methylsulfonyl)benzamide
CID 117993976
4-(5-chloro-6-(2,5-difluorophenoxy)-3-pyridinyl)-2-fluoro-5-methoxy-N-(methylsulfonyl)benzamide
CID 117993993
4-(5-chloro-6-isobutoxypyridin-3-yl)-2,5-difluoro-N-(methylsulfonyl)benzamide
CID 117993998

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide?
The IUPAC name of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide (CID 155550095) is 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide is CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)(F)F)cc1Cl.
What is the InChIKey of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide?
The InChIKey is NAEGMPJMPOMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O5S/c1-10(2)9-28-17-14(19)6-12(8-23-17)13-5-4-11(16(25)24-30(3,26)27)7-15(13)29-18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,25).
What are the key properties of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide?
4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide has a molecular weight of 466.87 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 155550095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).