1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C35H34Cl2N4O4 — CID 40732539

About 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40732539) has the molecular formula C35H34Cl2N4O4 and a molecular weight of 645.59 g/mol. Its IUPAC name is 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
• PubChem CID: 40732539
• Molecular Formula: C35H34Cl2N4O4
• Molecular Weight: 645.59 g/mol
• Exact Mass: 644.20
• IUPAC Name: 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
• SMILES: COc1cc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(N3CCOCC3)c(Cl)c2)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C35H34Cl2N4O4/c1-23-8-11-27(12-9-23)41-35(25-10-15-32(33(20-25)43-3)45-22-26-6-4-5-7-29(26)36)40(34(38-41)24(2)42)28-13-14-31(30(37)21-28)39-16-18-44-19-17-39/h4-15,20-21,35H,16-19,22H2,1-3H3/t35-/m1/s1
• InChIKey: POQXMPNKDQNXSC-PGUFJCEWSA-N
• XLogP: 7.65
• TPSA: 66.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The IUPAC name of 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 40732539) is 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

What is the SMILES notation for 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The canonical SMILES for 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is COc1cc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(N3CCOCC3)c(Cl)c2)ccc1OCc1ccccc1Cl.

What is the InChIKey of 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The InChIKey is POQXMPNKDQNXSC-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H34Cl2N4O4/c1-23-8-11-27(12-9-23)41-35(25-10-15-32(33(20-25)43-3)45-22-26-6-4-5-7-29(26)36)40(34(38-41)24(2)42)28-13-14-31(30(37)21-28)39-16-18-44-19-17-39/h4-15,20-21,35H,16-19,22H2,1-3H3/t35-/m1/s1.

What are the key properties of 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 645.59 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40732539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).