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

C27H29FN2O3 — CID 93178235

IUPAC(2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C27H29FN2O3/c1-20-8-5-6-13-27(20)32-19-24(31)17-30(16-21-9-7-12-23(28)14-21)18-25-15-26(29-33-25)22-10-3-2-4-11-22/h2-14,24-25,31H,15-19H2,1H3/t24-,25-/m0/s1
InChIKeyBEOUDJBUXCHTII-DQEYMECFSA-N
MW448.54 g/mol
LogP4.57
Rot. Bonds10

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

(2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93178235) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93178235
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C27H29FN2O3/c1-20-8-5-6-13-27(20)32-19-24(31)17-30(16-21-9-7-12-23(28)14-21)18-25-15-26(29-33-25)22-10-3-2-4-11-22/h2-14,24-25,31H,15-19H2,1H3/t24-,25-/m0/s1
InChIKeyBEOUDJBUXCHTII-DQEYMECFSA-N
XLogP4.57
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178138
(2R)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 98629458
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99728447
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93177243
(2S)-1-[(2-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 98629472
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99730494
(2R)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629441
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93177322
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46014219

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93178235) is (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is BEOUDJBUXCHTII-DQEYMECFSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-20-8-5-6-13-27(20)32-19-24(31)17-30(16-21-9-7-12-23(28)14-21)18-25-15-26(29-33-25)22-10-3-2-4-11-22/h2-14,24-25,31H,15-19H2,1H3/t24-,25-/m0/s1.
What are the key properties of (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 448.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93178235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).