(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

C24H30ClFN2O3 — CID 98629535

IUPAC(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
SMILESCC(C)COC[C@@H](O)CN(Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H30ClFN2O3/c1-17(2)15-30-16-20(29)13-28(12-18-6-5-7-19(26)10-18)14-21-11-24(27-31-21)22-8-3-4-9-23(22)25/h3-10,17,20-21,29H,11-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyMQIMXLXJMULQLV-LEWJYISDSA-N
MW448.97 g/mol
LogP4.51
Rot. Bonds11

About (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

(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 (PubChem CID 98629535) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98629535
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC Name(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
SMILESCC(C)COC[C@@H](O)CN(Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H30ClFN2O3/c1-17(2)15-30-16-20(29)13-28(12-18-6-5-7-19(26)10-18)14-21-11-24(27-31-21)22-8-3-4-9-23(22)25/h3-10,17,20-21,29H,11-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyMQIMXLXJMULQLV-LEWJYISDSA-N
XLogP4.51
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014324
(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629401
(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
(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
(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177142
1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46014415
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93177246
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 46014273
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177389
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
(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
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)COC[C@@H](O)CN(Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2Cl)=NO1.
What is the InChIKey of (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?
The InChIKey is MQIMXLXJMULQLV-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-17(2)15-30-16-20(29)13-28(12-18-6-5-7-19(26)10-18)14-21-11-24(27-31-21)22-8-3-4-9-23(22)25/h3-10,17,20-21,29H,11-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.97 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98629535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).