3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid

C29H34ClF3N4O4 — CID 24958462

IUPAC3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN4O2.C2HF3O2/c1-3-30(4-2)26(33)15-17-31-16-7-8-22(31)19-32-27(34)24-10-6-5-9-23(24)25(29-32)18-20-11-13-21(28)14-12-20;3-2(4,5)1(6)7/h5-6,9-14,22H,3-4,7-8,15-19H2,1-2H3;(H,6,7)/t22-;/m1./s1
InChIKeyKVZHAVJRQJPAOF-VZYDHVRKSA-N
MW595.06 g/mol
LogP5.00
Rot. Bonds9

About 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 24958462) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID24958462
Molecular FormulaC29H34ClF3N4O4
Molecular Weight595.06 g/mol
Exact Mass594.22
IUPAC Name3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN4O2.C2HF3O2/c1-3-30(4-2)26(33)15-17-31-16-7-8-22(31)19-32-27(34)24-10-6-5-9-23(24)25(29-32)18-20-11-13-21(28)14-12-20;3-2(4,5)1(6)7/h5-6,9-14,22H,3-4,7-8,15-19H2,1-2H3;(H,6,7)/t22-;/m1./s1
InChIKeyKVZHAVJRQJPAOF-VZYDHVRKSA-N
XLogP5.00
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.06
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid
CID 24957710
3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 24958823
N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 24960293
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 24960659
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
CID 74373504
tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
CID 67402903
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 59410870
4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-[4-(4-hydroxyphenyl)butyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
CID 67548540
[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 87462610
N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide
CID 24960294
N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
CID 74374110
N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
CID 25256145

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid (CID 24958462) is 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KVZHAVJRQJPAOF-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H33ClN4O2.C2HF3O2/c1-3-30(4-2)26(33)15-17-31-16-7-8-22(31)19-32-27(34)24-10-6-5-9-23(24)25(29-32)18-20-11-13-21(28)14-12-20;3-2(4,5)1(6)7/h5-6,9-14,22H,3-4,7-8,15-19H2,1-2H3;(H,6,7)/t22-;/m1./s1.
What are the key properties of 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid?
3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.06 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24958462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).