3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

C18H22ClF3N2O3S — CID 86265046

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C18H22ClF3N2O3S/c1-28(26,27)24-13-4-5-14(24)10-12(9-13)23-17(25)7-3-11-2-6-16(19)15(8-11)18(20,21)22/h2,6,8,12-14H,3-5,7,9-10H2,1H3,(H,23,25)
InChIKeyWOJLOXTXFCCEMK-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.36
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 86265046) has the molecular formula C18H22ClF3N2O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID86265046
Molecular FormulaC18H22ClF3N2O3S
Molecular Weight438.90 g/mol
Exact Mass438.10
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C18H22ClF3N2O3S/c1-28(26,27)24-13-4-5-14(24)10-12(9-13)23-17(25)7-3-11-2-6-16(19)15(8-11)18(20,21)22/h2,6,8,12-14H,3-5,7,9-10H2,1H3,(H,23,25)
InChIKeyWOJLOXTXFCCEMK-UHFFFAOYSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 86265046) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is CS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is WOJLOXTXFCCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3S/c1-28(26,27)24-13-4-5-14(24)10-12(9-13)23-17(25)7-3-11-2-6-16(19)15(8-11)18(20,21)22/h2,6,8,12-14H,3-5,7,9-10H2,1H3,(H,23,25).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 438.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 86265046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).