(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

C27H28ClFN2O3 — CID 98629472

IUPAC(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
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C27H28ClFN2O3/c1-19-6-2-5-9-27(19)33-18-23(32)16-31(15-21-7-3-4-8-25(21)28)17-24-14-26(30-34-24)20-10-12-22(29)13-11-20/h2-13,23-24,32H,14-18H2,1H3/t23-,24+/m0/s1
InChIKeyPQOAVNRXXKUVDS-BJKOFHAPSA-N
MW482.98 g/mol
LogP5.22
Rot. Bonds10

About (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

(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 (PubChem CID 98629472) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98629472
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name(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
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C27H28ClFN2O3/c1-19-6-2-5-9-27(19)33-18-23(32)16-31(15-21-7-3-4-8-25(21)28)17-24-14-26(30-34-24)20-10-12-22(29)13-11-20/h2-13,23-24,32H,14-18H2,1H3/t23-,24+/m0/s1
InChIKeyPQOAVNRXXKUVDS-BJKOFHAPSA-N
XLogP5.22
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
(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
(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
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
(2S)-1-[(2-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177158
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1OC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (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?
The InChIKey is PQOAVNRXXKUVDS-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-19-6-2-5-9-27(19)33-18-23(32)16-31(15-21-7-3-4-8-25(21)28)17-24-14-26(30-34-24)20-10-12-22(29)13-11-20/h2-13,23-24,32H,14-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.98 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98629472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).