N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

C19H16F3N3O3 — CID 74947214

IUPACN-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESCC(NC(=O)C1COc2cc(C(F)(F)F)ccc2O1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H16F3N3O3/c1-10(11-2-4-14-12(6-11)8-23-25-14)24-18(26)17-9-27-16-7-13(19(20,21)22)3-5-15(16)28-17/h2-8,10,17H,9H2,1H3,(H,23,25)(H,24,26)
InChIKeyULYFMTUBYDCUSO-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.60
Rot. Bonds3

About N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide (PubChem CID 74947214) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
PubChem CID74947214
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC NameN-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESCC(NC(=O)C1COc2cc(C(F)(F)F)ccc2O1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H16F3N3O3/c1-10(11-2-4-14-12(6-11)8-23-25-14)24-18(26)17-9-27-16-7-13(19(20,21)22)3-5-15(16)28-17/h2-8,10,17H,9H2,1H3,(H,23,25)(H,24,26)
InChIKeyULYFMTUBYDCUSO-UHFFFAOYSA-N
XLogP3.60
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 58118629
6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide
CID 125418844
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 69118566
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171132761
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The IUPAC name of N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide (CID 74947214) is N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide is CC(NC(=O)C1COc2cc(C(F)(F)F)ccc2O1)c1ccc2[nH]ncc2c1.
What is the InChIKey of N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The InChIKey is ULYFMTUBYDCUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10(11-2-4-14-12(6-11)8-23-25-14)24-18(26)17-9-27-16-7-13(19(20,21)22)3-5-15(16)28-17/h2-8,10,17H,9H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 74947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).