1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one

C22H21F3N2O3S — CID 70234516

IUPAC1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one
SMILESCC(=O)CC1C2Cc3c(C4CC4)cccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N2O3S/c1-12(28)9-19-18-10-17-15(13-5-6-13)3-2-4-16(17)21(18)27(19)31(29,30)14-7-8-20(26-11-14)22(23,24)25/h2-4,7-8,11,13,18-19,21H,5-6,9-10H2,1H3
InChIKeyMYODMFWIUPELQE-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one

1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one (PubChem CID 70234516) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one
PubChem CID70234516
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one
SMILESCC(=O)CC1C2Cc3c(C4CC4)cccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N2O3S/c1-12(28)9-19-18-10-17-15(13-5-6-13)3-2-4-16(17)21(18)27(19)31(29,30)14-7-8-20(26-11-14)22(23,24)25/h2-4,7-8,11,13,18-19,21H,5-6,9-10H2,1H3
InChIKeyMYODMFWIUPELQE-UHFFFAOYSA-N
XLogP4.24
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one with MolForge

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Related Compounds

2-(2-Fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
CID 70232461
6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide
CID 91321254

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one?
The IUPAC name of 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one (CID 70234516) is 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one?
The canonical SMILES for 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one is CC(=O)CC1C2Cc3c(C4CC4)cccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one?
The InChIKey is MYODMFWIUPELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-12(28)9-19-18-10-17-15(13-5-6-13)3-2-4-16(17)21(18)27(19)31(29,30)14-7-8-20(26-11-14)22(23,24)25/h2-4,7-8,11,13,18-19,21H,5-6,9-10H2,1H3.
What are the key properties of 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one?
1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one has a molecular weight of 450.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one is sourced from PubChem (CID 70234516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).