(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C27H27Cl3N2O3 — CID 98434096

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

(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 98434096) has the molecular formula C27H27Cl3N2O3 and a molecular weight of 533.88 g/mol. Its IUPAC name is (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 98434096
• Molecular Formula: C27H27Cl3N2O3
• Molecular Weight: 533.88 g/mol
• Exact Mass: 532.11
• IUPAC Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: O[C@@H](COCc1ccccc1)CN(Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
• InChI: InChI=1S/C27H27Cl3N2O3/c28-22-8-4-7-20(11-22)14-32(15-23(33)18-34-17-19-5-2-1-3-6-19)16-24-13-27(31-35-24)21-9-10-25(29)26(30)12-21/h1-12,23-24,33H,13-18H2/t23-,24+/m1/s1
• InChIKey: OGYHAFLRQKSIBR-RPWUZVMVSA-N
• XLogP: 6.22
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.88
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 98434096) is (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is O[C@@H](COCc1ccccc1)CN(Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1.

What is the InChIKey of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is OGYHAFLRQKSIBR-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H27Cl3N2O3/c28-22-8-4-7-20(11-22)14-32(15-23(33)18-34-17-19-5-2-1-3-6-19)16-24-13-27(31-35-24)21-9-10-25(29)26(30)12-21/h1-12,23-24,33H,13-18H2/t23-,24+/m1/s1.

What are the key properties of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 533.88 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 98434096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).