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

C23H28ClFN2O3 — CID 46014268

IUPAC1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-19(24)10-17)14-22-11-23(26-30-22)18-6-8-20(25)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3
InChIKeyVDEXVGMLLYYPSC-UHFFFAOYSA-N
MW434.94 g/mol
LogP4.26
Rot. Bonds10

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

1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46014268) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID46014268
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-19(24)10-17)14-22-11-23(26-30-22)18-6-8-20(25)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3
InChIKeyVDEXVGMLLYYPSC-UHFFFAOYSA-N
XLogP4.26
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 46014268) is 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is VDEXVGMLLYYPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-19(24)10-17)14-22-11-23(26-30-22)18-6-8-20(25)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 434.94 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46014268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).