(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H16F3NO4 — CID 97105696

IUPAC(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)14-6-5-7-15(12-14)26-11-4-3-10-24-19(25)18-13-27-16-8-1-2-9-17(16)28-18/h1-2,5-9,12,18H,10-11,13H2,(H,24,25)/t18-/m1/s1
InChIKeyNVGCWAKDHSQHHV-GOSISDBHSA-N
MW391.35 g/mol
LogP3.04
Rot. Bonds4

About (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97105696) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97105696
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)14-6-5-7-15(12-14)26-11-4-3-10-24-19(25)18-13-27-16-8-1-2-9-17(16)28-18/h1-2,5-9,12,18H,10-11,13H2,(H,24,25)/t18-/m1/s1
InChIKeyNVGCWAKDHSQHHV-GOSISDBHSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47932758
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
CID 90575878
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97105696) is (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NVGCWAKDHSQHHV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16F3NO4/c21-20(22,23)14-6-5-7-15(12-14)26-11-4-3-10-24-19(25)18-13-27-16-8-1-2-9-17(16)28-18/h1-2,5-9,12,18H,10-11,13H2,(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97105696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).