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

C28H28F4N2O3 — CID 98629412

IUPAC(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C28H28F4N2O3/c29-24-11-9-22(10-12-24)27-14-26(37-33-27)17-34(15-21-7-4-8-23(13-21)28(30,31)32)16-25(35)19-36-18-20-5-2-1-3-6-20/h1-13,25-26,35H,14-19H2/t25-,26+/m0/s1
InChIKeyLVSXRMMZNVYCJR-IZZNHLLZSA-N
MW516.54 g/mol
LogP5.42
Rot. Bonds11

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

(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 98629412) has the molecular formula C28H28F4N2O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID98629412
Molecular FormulaC28H28F4N2O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C28H28F4N2O3/c29-24-11-9-22(10-12-24)27-14-26(37-33-27)17-34(15-21-7-4-8-23(13-21)28(30,31)32)16-25(35)19-36-18-20-5-2-1-3-6-20/h1-13,25-26,35H,14-19H2/t25-,26+/m0/s1
InChIKeyLVSXRMMZNVYCJR-IZZNHLLZSA-N
XLogP5.42
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 46014273
(2R)-1-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98629786
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98434096
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177561
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728754
1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014324
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
(2S)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93178152
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98629937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 98629412) is (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol is O[C@H](COCc1ccccc1)CN(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is LVSXRMMZNVYCJR-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H28F4N2O3/c29-24-11-9-22(10-12-24)27-14-26(37-33-27)17-34(15-21-7-4-8-23(13-21)28(30,31)32)16-25(35)19-36-18-20-5-2-1-3-6-20/h1-13,25-26,35H,14-19H2/t25-,26+/m0/s1.
What are the key properties of (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 516.54 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 98629412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).