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

C23H24F2N2O3 — CID 42838667

IUPAC1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C23H24F2N2O3/c1-2-10-29-16-21(28)14-27(13-17-4-3-5-20(25)11-17)15-22-12-23(26-30-22)18-6-8-19(24)9-7-18/h1,3-9,11,21-22,28H,10,12-16H2
InChIKeyNORXPDUEFDFKFR-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.97
Rot. Bonds10

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

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 42838667) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID42838667
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C23H24F2N2O3/c1-2-10-29-16-21(28)14-27(13-17-4-3-5-20(25)11-17)15-22-12-23(26-30-22)18-6-8-19(24)9-7-18/h1,3-9,11,21-22,28H,10,12-16H2
InChIKeyNORXPDUEFDFKFR-UHFFFAOYSA-N
XLogP2.97
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.97
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-methylamino]-3-prop-2-enoxypropan-2-ol
CID 24714481
[(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-(Benzyloxy)-2-hydroxypropyl][(3-fluorophenyl)methyl][(3-phenyl-4,5-dihydro-1,2-oxazol-5-YL)methyl]amine
CID 46014198
[(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
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
{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}(3-ethoxy-2-hydroxypropyl)[(2-fluorophenyl)methyl]amine
CID 46014234
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014260
[(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-(benzyloxy)-2-hydroxypropyl]{[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}amine
CID 46014287

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 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) is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is NORXPDUEFDFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-2-10-29-16-21(28)14-27(13-17-4-3-5-20(25)11-17)15-22-12-23(26-30-22)18-6-8-19(24)9-7-18/h1,3-9,11,21-22,28H,10,12-16H2.
What are the key properties of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 414.45 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 42838667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).