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

C27H28F2N2O3 — CID 46014260

IUPAC1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1ccc(F)cc1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C27H28F2N2O3/c28-23-10-6-20(7-11-23)15-31(16-25(32)19-33-18-21-4-2-1-3-5-21)17-26-14-27(30-34-26)22-8-12-24(29)13-9-22/h1-13,25-26,32H,14-19H2
InChIKeyNTNYFOZXWDAMSB-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.54
Rot. Bonds11

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

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014260) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46014260
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1ccc(F)cc1)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C27H28F2N2O3/c28-23-10-6-20(7-11-23)15-31(16-25(32)19-33-18-21-4-2-1-3-5-21)17-26-14-27(30-34-26)22-8-12-24(29)13-9-22/h1-13,25-26,32H,14-19H2
InChIKeyNTNYFOZXWDAMSB-UHFFFAOYSA-N
XLogP4.54
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(Benzyloxy)-2-hydroxypropyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
CID 24712860
1-[[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-prop-2-enoxypropan-2-ol
CID 24714481
2-[(3-Fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-1-phenylethanol
CID 42838580
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
[3-(Benzyloxy)-2-hydroxypropyl][(2,4-difluorophenyl)methyl](3-methylbutyl)amine
CID 46007332
[3-(Benzyloxy)-2-hydroxypropyl][(2,4-difluorophenyl)methyl][2-(morpholin-4-YL)ethyl]amine
CID 46007902
Benzyl[3-(benzyloxy)-2-hydroxypropyl][(3-fluorophenyl)methyl]amine
CID 46007952
[3-(Benzyloxy)-2-hydroxypropyl][(2,4-difluorophenyl)methyl]{[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}amine
CID 46014170
[3-(Benzyloxy)-2-hydroxypropyl]({[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})[(3-methoxyphenyl)methyl]amine
CID 46014172
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014260) is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CN(Cc1ccc(F)cc1)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is NTNYFOZXWDAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c28-23-10-6-20(7-11-23)15-31(16-25(32)19-33-18-21-4-2-1-3-5-21)17-26-14-27(30-34-26)22-8-12-24(29)13-9-22/h1-13,25-26,32H,14-19H2.
What are the key properties of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 466.53 g/mol, XLogP of 4.54, 11 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-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).