(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

C23H28ClFN2O3 — CID 93177322

IUPAC(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
SMILESCC(C)OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-20(25)10-17)14-22-11-23(26-30-22)18-6-8-19(24)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3/t21-,22-/m0/s1
InChIKeyOEUVVJJOOWYKOU-VXKWHMMOSA-N
MW434.94 g/mol
LogP4.26
Rot. Bonds10

About (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

(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 (PubChem CID 93177322) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93177322
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name(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
SMILESCC(C)OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-20(25)10-17)14-22-11-23(26-30-22)18-6-8-19(24)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3/t21-,22-/m0/s1
InChIKeyOEUVVJJOOWYKOU-VXKWHMMOSA-N
XLogP4.26
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629339
(2S)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-methoxypropan-2-ol
CID 98629576
(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
1-[(3-chlorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014155
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]butan-2-ol
CID 46014320
(2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177572
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 98629301
(2S)-1-[[(5R)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629535
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OC[C@@H](O)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of (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?
The InChIKey is OEUVVJJOOWYKOU-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-16(2)29-15-21(28)13-27(12-17-4-3-5-20(25)10-17)14-22-11-23(26-30-22)18-6-8-19(24)9-7-18/h3-10,16,21-22,28H,11-15H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.94 g/mol, XLogP of 4.26, 10 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-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93177322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).