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

C22H26ClFN2O3 — CID 46014234

IUPAC1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3
InChIKeyBWSRPTIUOMMWHH-UHFFFAOYSA-N
MW420.91 g/mol
LogP3.87
Rot. Bonds10

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

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 46014234) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
PubChem CID46014234
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3
InChIKeyBWSRPTIUOMMWHH-UHFFFAOYSA-N
XLogP3.87
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.87
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-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol (CID 46014234) is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol is CCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is BWSRPTIUOMMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 420.91 g/mol, XLogP of 3.87, 10 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-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 46014234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).