N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide

C30H28Cl3N3O4 — CID 167900240

About N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide

N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide (PubChem CID 167900240) has the molecular formula C30H28Cl3N3O4 and a molecular weight of 600.93 g/mol. Its IUPAC name is N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide
• PubChem CID: 167900240
• Molecular Formula: C30H28Cl3N3O4
• Molecular Weight: 600.93 g/mol
• Exact Mass: 599.11
• IUPAC Name: N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
• InChI: InChI=1S/C30H28Cl3N3O4/c1-35(27-11-9-20(21-4-2-3-5-22(21)27)18-6-10-24(31)26(33)16-18)30(39)28(37)34-19-7-8-23(25(32)17-19)29(38)36-12-14-40-15-13-36/h2-8,10,16-17,20,27H,9,11-15H2,1H3,(H,34,37)/t20-,27-/m0/s1
• InChIKey: LPRYFADRMWEVMQ-DCFHFQCYSA-N
• XLogP: 6.18
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide?

The IUPAC name of N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide (CID 167900240) is N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide.

What is the SMILES notation for N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide?

The canonical SMILES for N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.

What is the InChIKey of N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide?

The InChIKey is LPRYFADRMWEVMQ-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H28Cl3N3O4/c1-35(27-11-9-20(21-4-2-3-5-22(21)27)18-6-10-24(31)26(33)16-18)30(39)28(37)34-19-7-8-23(25(32)17-19)29(38)36-12-14-40-15-13-36/h2-8,10,16-17,20,27H,9,11-15H2,1H3,(H,34,37)/t20-,27-/m0/s1.

What are the key properties of N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide?

N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide has a molecular weight of 600.93 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N'-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-methyloxamide is sourced from PubChem (CID 167900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).