3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile

C23H22Cl2N2O2 — CID 90358241

About 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile

3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile (PubChem CID 90358241) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile
• PubChem CID: 90358241
• Molecular Formula: C23H22Cl2N2O2
• Molecular Weight: 429.35 g/mol
• Exact Mass: 428.11
• IUPAC Name: 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile
• SMILES: N#CCC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
• InChI: InChI=1S/C23H22Cl2N2O2/c24-18-10-8-16(9-11-18)21-22(17-3-1-4-19(25)13-17)29-20(5-2-12-26)23(28)27(21)14-15-6-7-15/h1,3-4,8-11,13,15,20-22H,2,5-7,14H2/t20-,21+,22-/m1/s1
• InChIKey: IYPPDCFULNNMSW-BHIFYINESA-N
• XLogP: 5.72
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile?

The IUPAC name of 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile (CID 90358241) is 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile.

What is the SMILES notation for 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile?

The canonical SMILES for 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile is N#CCC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O.

What is the InChIKey of 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile?

The InChIKey is IYPPDCFULNNMSW-BHIFYINESA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-18-10-8-16(9-11-18)21-22(17-3-1-4-19(25)13-17)29-20(5-2-12-26)23(28)27(21)14-15-6-7-15/h1,3-4,8-11,13,15,20-22H,2,5-7,14H2/t20-,21+,22-/m1/s1.

What are the key properties of 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile?

3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile has a molecular weight of 429.35 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanenitrile is sourced from PubChem (CID 90358241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).