5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide

C21H23F3N2O3 — CID 70297166

IUPAC5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCCNC[C@@H]1COc2ccccc2O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)15-8-10-16(11-9-15)26-20(27)7-3-4-12-25-13-17-14-28-18-5-1-2-6-19(18)29-17/h1-2,5-6,8-11,17,25H,3-4,7,12-14H2,(H,26,27)/t17-/m1/s1
InChIKeyMXKRTZJQTHTYGR-QGZVFWFLSA-N
MW408.42 g/mol
LogP4.24
Rot. Bonds8

About 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide

5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 70297166) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
PubChem CID70297166
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCCNC[C@@H]1COc2ccccc2O1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)15-8-10-16(11-9-15)26-20(27)7-3-4-12-25-13-17-14-28-18-5-1-2-6-19(18)29-17/h1-2,5-6,8-11,17,25H,3-4,7,12-14H2,(H,26,27)/t17-/m1/s1
InChIKeyMXKRTZJQTHTYGR-QGZVFWFLSA-N
XLogP4.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
CID 45154761
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-4-ylpropanamide
CID 7392836
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
CID 1251107
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 70297166) is 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide is O=C(CCCCNC[C@@H]1COc2ccccc2O1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is MXKRTZJQTHTYGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)15-8-10-16(11-9-15)26-20(27)7-3-4-12-25-13-17-14-28-18-5-1-2-6-19(18)29-17/h1-2,5-6,8-11,17,25H,3-4,7,12-14H2,(H,26,27)/t17-/m1/s1.
What are the key properties of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide?
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 408.42 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 70297166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).