(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

C17H13F3N2O3 — CID 134953098

IUPAC(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc([C@H]2OC(Cc3ccccc3)=N[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16-15(12-6-8-13(9-7-12)22(23)24)25-14(21-16)10-11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16+/m1/s1
InChIKeySMASEMQUGSLBRJ-CVEARBPZSA-N
MW350.30 g/mol
LogP4.24
Rot. Bonds4

About (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134953098) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID134953098
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc([C@H]2OC(Cc3ccccc3)=N[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16-15(12-6-8-13(9-7-12)22(23)24)25-14(21-16)10-11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16+/m1/s1
InChIKeySMASEMQUGSLBRJ-CVEARBPZSA-N
XLogP4.24
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (CID 134953098) is (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1ccc([C@H]2OC(Cc3ccccc3)=N[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is SMASEMQUGSLBRJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)16-15(12-6-8-13(9-7-12)22(23)24)25-14(21-16)10-11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16+/m1/s1.
What are the key properties of (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 350.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-benzyl-5-(4-nitrophenyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134953098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).