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

C24H31FN2O3 — CID 93177193

IUPAC(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COC[C@@H](O)CN(Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H31FN2O3/c1-18(2)16-29-17-21(28)14-27(13-20-10-6-7-11-23(20)25)15-22-12-24(26-30-22)19-8-4-3-5-9-19/h3-11,18,21-22,28H,12-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyCNYLQCZEJARFTE-VXKWHMMOSA-N
MW414.52 g/mol
LogP3.85
Rot. Bonds11

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

(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93177193) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93177193
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COC[C@@H](O)CN(Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C24H31FN2O3/c1-18(2)16-29-17-21(28)14-27(13-20-10-6-7-11-23(20)25)15-22-12-24(26-30-22)19-8-4-3-5-9-19/h3-11,18,21-22,28H,12-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyCNYLQCZEJARFTE-VXKWHMMOSA-N
XLogP3.85
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629489
1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46014549
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
CID 98629516
[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46014189
(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
(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177142
(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
(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
(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
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (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) is (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COC[C@@H](O)CN(Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is CNYLQCZEJARFTE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-18(2)16-29-17-21(28)14-27(13-20-10-6-7-11-23(20)25)15-22-12-24(26-30-22)19-8-4-3-5-9-19/h3-11,18,21-22,28H,12-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 414.52 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).