N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C31H44Cl2F3N5O4 — CID 167521911

About N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521911) has the molecular formula C31H44Cl2F3N5O4 and a molecular weight of 678.62 g/mol. Its IUPAC name is N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167521911
• Molecular Formula: C31H44Cl2F3N5O4
• Molecular Weight: 678.62 g/mol
• Exact Mass: 677.27
• IUPAC Name: N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CC.CC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.N#CC(NC=O)c1cncc2c(Cl)c(Cl)ccc12.NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H29NO2.C12H7Cl2N3O.C2H2F3NO.C2H6/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;13-10-2-1-7-8(11(3-15)17-6-18)4-16-5-9(7)12(10)14;3-2(4,5)1(6)7;1-2/h11-12H,8-10H2,1-7H3;1-2,4-6,11H,(H,17,18);(H2,6,7);1-2H3/t11?,12-;;;/m1.../s1
• InChIKey: TZUJWRRGEDZTOK-MYOOBKTRSA-N
• XLogP: 7.00
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167521911) is N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CC.CC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.N#CC(NC=O)c1cncc2c(Cl)c(Cl)ccc12.NC(=O)C(F)(F)F.

What is the InChIKey of N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is TZUJWRRGEDZTOK-MYOOBKTRSA-N. The full InChI is InChI=1S/C15H29NO2.C12H7Cl2N3O.C2H2F3NO.C2H6/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;13-10-2-1-7-8(11(3-15)17-6-18)4-16-5-9(7)12(10)14;3-2(4,5)1(6)7;1-2/h11-12H,8-10H2,1-7H3;1-2,4-6,11H,(H,17,18);(H2,6,7);1-2H3/t11?,12-;;;/m1.../s1.

What are the key properties of N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 678.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).