(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol

C22H26ClFN2O3 — CID 98629516

IUPAC(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3/t19-,20-/m1/s1
InChIKeyBWSRPTIUOMMWHH-WOJBJXKFSA-N
MW420.91 g/mol
LogP3.87
Rot. Bonds10

About (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol

(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 98629516) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
PubChem CID98629516
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3/t19-,20-/m1/s1
InChIKeyBWSRPTIUOMMWHH-WOJBJXKFSA-N
XLogP3.87
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol with MolForge

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Related Compounds

(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
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-[(2-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629489
[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46014189
(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-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014398
(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-[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-[(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
(2S)-1-[(2-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629646

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (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) is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@H](O)CN(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is BWSRPTIUOMMWHH-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-2-28-15-19(27)13-26(12-17-5-3-4-6-21(17)24)14-20-11-22(25-29-20)16-7-9-18(23)10-8-16/h3-10,19-20,27H,2,11-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol?
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 420.91 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 98629516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).