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

C21H24ClFN2O3 — CID 46014413

IUPAC1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C21H24ClFN2O3/c1-27-14-19(26)12-25(11-15-3-2-4-18(23)9-15)13-20-10-21(24-28-20)16-5-7-17(22)8-6-16/h2-9,19-20,26H,10-14H2,1H3
InChIKeyBWAJDXXFEAJCEU-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.48
Rot. Bonds9

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

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol (PubChem CID 46014413) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol
PubChem CID46014413
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C21H24ClFN2O3/c1-27-14-19(26)12-25(11-15-3-2-4-18(23)9-15)13-20-10-21(24-28-20)16-5-7-17(22)8-6-16/h2-9,19-20,26H,10-14H2,1H3
InChIKeyBWAJDXXFEAJCEU-UHFFFAOYSA-N
XLogP3.48
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol (CID 46014413) is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol is COCC(O)CN(Cc1cccc(F)c1)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol?
The InChIKey is BWAJDXXFEAJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-27-14-19(26)12-25(11-15-3-2-4-18(23)9-15)13-20-10-21(24-28-20)16-5-7-17(22)8-6-16/h2-9,19-20,26H,10-14H2,1H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol?
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol has a molecular weight of 406.89 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 46014413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).