1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C24H26F2N2O3 — CID 46014221

IUPAC1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccc(F)cc1F)CC1CC(c2ccccc2C)=NO1
InChIInChI=1S/C24H26F2N2O3/c1-3-10-30-16-20(29)14-28(13-18-8-9-19(25)11-23(18)26)15-21-12-24(27-31-21)22-7-5-4-6-17(22)2/h1,4-9,11,20-21,29H,10,12-16H2,2H3
InChIKeyQPOIICIEZIAXKP-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.28
Rot. Bonds10

About 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46014221) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46014221
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccc(F)cc1F)CC1CC(c2ccccc2C)=NO1
InChIInChI=1S/C24H26F2N2O3/c1-3-10-30-16-20(29)14-28(13-18-8-9-19(25)11-23(18)26)15-21-12-24(27-31-21)22-7-5-4-6-17(22)2/h1,4-9,11,20-21,29H,10,12-16H2,2H3
InChIKeyQPOIICIEZIAXKP-UHFFFAOYSA-N
XLogP3.28
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42838667
N-[(2,4-difluorophenyl)methyl]-1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950061
1-[(3-Fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 46014160
[(4-Fluorophenyl)methyl][2-hydroxy-3-(2-methylpropoxy)propyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014180
(3-Ethoxy-2-hydroxypropyl)[(4-fluorophenyl)methyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014184
[(3-Fluorophenyl)methyl][2-hydroxy-3-(propan-2-yloxy)propyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014199
3-{[(3-Fluorophenyl)methyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amino}-2-hydroxypropyl butanoate
CID 46014204
[(3-Fluorophenyl)methyl][2-hydroxy-3-(prop-2-EN-1-yloxy)propyl]{[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}amine
CID 46014215
{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}(3-ethoxy-2-hydroxypropyl)[(2-fluorophenyl)methyl]amine
CID 46014234
[(3-Chlorophenyl)methyl]({[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})[2-hydroxy-3-(propan-2-yloxy)propyl]amine
CID 46014268
Benzyl({[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})[2-hydroxy-3-(2-methylpropoxy)propyl]amine
CID 46014290
1-((3-Fluorobenzyl){[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}amino)-3-isobutoxy-2-propanol
CID 46014349

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46014221) is 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1ccc(F)cc1F)CC1CC(c2ccccc2C)=NO1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is QPOIICIEZIAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-3-10-30-16-20(29)14-28(13-18-8-9-19(25)11-23(18)26)15-21-12-24(27-31-21)22-7-5-4-6-17(22)2/h1,4-9,11,20-21,29H,10,12-16H2,2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 428.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46014221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).