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

C27H29FN2O2 — CID 46014160

IUPAC1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccccc1C1=NOC(CN(Cc2cccc(F)c2)CC(O)Cc2ccccc2)C1
InChIInChI=1S/C27H29FN2O2/c1-20-8-5-6-13-26(20)27-16-25(32-29-27)19-30(17-22-11-7-12-23(28)14-22)18-24(31)15-21-9-3-2-4-10-21/h2-14,24-25,31H,15-19H2,1H3
InChIKeyPSNMYQWQXCTKTD-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.73
Rot. Bonds9

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

1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 46014160) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID46014160
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccccc1C1=NOC(CN(Cc2cccc(F)c2)CC(O)Cc2ccccc2)C1
InChIInChI=1S/C27H29FN2O2/c1-20-8-5-6-13-26(20)27-16-25(32-29-27)19-30(17-22-11-7-12-23(28)14-22)18-24(31)15-21-9-3-2-4-10-21/h2-14,24-25,31H,15-19H2,1H3
InChIKeyPSNMYQWQXCTKTD-UHFFFAOYSA-N
XLogP4.73
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl(methyl)amino]-1-(4-fluorophenyl)-1-phenylpropan-2-ol
CID 12549037
(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol
CID 53343017
N-[(4-fluorophenyl)methyl]-3-methyl-N-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]butanamide
CID 8103244
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-phenylpropan-2-ol
CID 24714244
2-[(3-Fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-1-phenylethanol
CID 42838580
N-[(2,4-difluorophenyl)methyl]-1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950061
N-[(3-fluorophenyl)methyl]-1-[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 45950063
1-{[(2,4-Dimethylphenyl)methyl][(4-fluorophenyl)methyl]amino}-3-phenylpropan-2-OL
CID 46007253
[(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-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol (CID 46014160) is 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is Cc1ccccc1C1=NOC(CN(Cc2cccc(F)c2)CC(O)Cc2ccccc2)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is PSNMYQWQXCTKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-20-8-5-6-13-26(20)27-16-25(32-29-27)19-30(17-22-11-7-12-23(28)14-22)18-24(31)15-21-9-3-2-4-10-21/h2-14,24-25,31H,15-19H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol?
1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 432.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 46014160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).