2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine

C18H17F3N2O5S — CID 100739062

IUPAC2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)12-3-5-22-17(9-12)28-13-4-6-23(11-13)29(24,25)14-1-2-15-16(10-14)27-8-7-26-15/h1-3,5,9-10,13H,4,6-8,11H2/t13-/m1/s1
InChIKeyRZTQFAAMKUHXME-CYBMUJFWSA-N
MW430.40 g/mol
LogP2.71
Rot. Bonds4

About 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine

2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine (PubChem CID 100739062) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
PubChem CID100739062
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)12-3-5-22-17(9-12)28-13-4-6-23(11-13)29(24,25)14-1-2-15-16(10-14)27-8-7-26-15/h1-3,5,9-10,13H,4,6-8,11H2/t13-/m1/s1
InChIKeyRZTQFAAMKUHXME-CYBMUJFWSA-N
XLogP2.71
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
CID 100633882
N,N-dimethyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-sulfonamide
CID 91625468
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine
CID 124891195
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889655
2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162300
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
2-(1-ethylsulfonylazetidin-3-yl)oxy-4-(trifluoromethyl)pyridine
CID 122251618
4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carbaldehyde
CID 175551989
1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 100739140
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine (CID 100739062) is 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine?
The InChIKey is RZTQFAAMKUHXME-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-18(20,21)12-3-5-22-17(9-12)28-13-4-6-23(11-13)29(24,25)14-1-2-15-16(10-14)27-8-7-26-15/h1-3,5,9-10,13H,4,6-8,11H2/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine?
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine has a molecular weight of 430.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 100739062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).