[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

C21H21F3N2O4 — CID 97104983

IUPAC[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N2O4/c1-13-19(30-17-5-3-2-4-16(17)28-13)20(27)26-10-8-15(9-11-26)29-18-7-6-14(12-25-18)21(22,23)24/h2-7,12-13,15,19H,8-11H2,1H3/t13-,19+/m0/s1
InChIKeyJXFUDRSHCWEYCK-ORAYPTAESA-N
MW422.40 g/mol
LogP3.70
Rot. Bonds3

About [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 97104983) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID97104983
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N2O4/c1-13-19(30-17-5-3-2-4-16(17)28-13)20(27)26-10-8-15(9-11-26)29-18-7-6-14(12-25-18)21(22,23)24/h2-7,12-13,15,19H,8-11H2,1H3/t13-,19+/m0/s1
InChIKeyJXFUDRSHCWEYCK-ORAYPTAESA-N
XLogP3.70
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437
(2R)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
CID 97104981
N-thiophen-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxamide
CID 71798781
[4-[(5-tert-butyl-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 166572022
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90636998
N-(3-chlorophenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxamide
CID 71798778
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
CID 71798697
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
3-[(3R)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 124859270

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 97104983) is [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is JXFUDRSHCWEYCK-ORAYPTAESA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-13-19(30-17-5-3-2-4-16(17)28-13)20(27)26-10-8-15(9-11-26)29-18-7-6-14(12-25-18)21(22,23)24/h2-7,12-13,15,19H,8-11H2,1H3/t13-,19+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 422.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 97104983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).