(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine

C26H28Cl2FNO — CID 122598981

IUPAC(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)N2C1OC[C@@H]2C1CC1
InChIInChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/t20-,23-,24-,25?,26+/m1/s1
InChIKeyVSMFRCAUPHEDBQ-SOMINVNGSA-N
MW460.42 g/mol
LogP7.38
Rot. Bonds5

About (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine

(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 122598981) has the molecular formula C26H28Cl2FNO and a molecular weight of 460.42 g/mol. Its IUPAC name is (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
PubChem CID122598981
Molecular FormulaC26H28Cl2FNO
Molecular Weight460.42 g/mol
Exact Mass459.15
IUPAC Name(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)N2C1OC[C@@H]2C1CC1
InChIInChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/t20-,23-,24-,25?,26+/m1/s1
InChIKeyVSMFRCAUPHEDBQ-SOMINVNGSA-N
XLogP7.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine (CID 122598981) is (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)N2C1OC[C@@H]2C1CC1.
What is the InChIKey of (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is VSMFRCAUPHEDBQ-SOMINVNGSA-N. The full InChI is InChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/t20-,23-,24-,25?,26+/m1/s1.
What are the key properties of (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 460.42 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 122598981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).