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

C24H30F2N2O3 — CID 93177389

IUPAC(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C24H30F2N2O3/c1-17(2)15-30-16-22(29)13-28(12-18-3-7-20(25)8-4-18)14-23-11-24(27-31-23)19-5-9-21(26)10-6-19/h3-10,17,22-23,29H,11-16H2,1-2H3/t22-,23-/m0/s1
InChIKeyVXZNFRHZEDOISL-GOTSBHOMSA-N
MW432.51 g/mol
LogP3.99
Rot. Bonds11

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

(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93177389) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93177389
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C24H30F2N2O3/c1-17(2)15-30-16-22(29)13-28(12-18-3-7-20(25)8-4-18)14-23-11-24(27-31-23)19-5-9-21(26)10-6-19/h3-10,17,22-23,29H,11-16H2,1-2H3/t22-,23-/m0/s1
InChIKeyVXZNFRHZEDOISL-GOTSBHOMSA-N
XLogP3.99
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629380
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
(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
(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629401
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014182
(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177193
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
(2R)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629441
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93177389) is (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is VXZNFRHZEDOISL-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-17(2)15-30-16-22(29)13-28(12-18-3-7-20(25)8-4-18)14-23-11-24(27-31-23)19-5-9-21(26)10-6-19/h3-10,17,22-23,29H,11-16H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 432.51 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93177389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).