N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide

C25H26ClF3N4O2 — CID 24960659

IUPACN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O2/c1-31(24(35)25(27,28)29)13-14-32-12-4-5-19(32)16-33-23(34)21-7-3-2-6-20(21)22(30-33)15-17-8-10-18(26)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
InChIKeyPCTJWGABKFYNEZ-LJQANCHMSA-N
MW506.96 g/mol
LogP4.13
Rot. Bonds7

About N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 24960659) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID24960659
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC NameN-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O2/c1-31(24(35)25(27,28)29)13-14-32-12-4-5-19(32)16-33-23(34)21-7-3-2-6-20(21)22(30-33)15-17-8-10-18(26)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1
InChIKeyPCTJWGABKFYNEZ-LJQANCHMSA-N
XLogP4.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
CID 67402903
3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid
CID 24957710
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
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
CID 74373504
[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
4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-[4-(4-hydroxyphenyl)butyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
CID 67548540
N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
CID 74374110
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
2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
CID 89263740
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 N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of 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) is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide is CN(CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is PCTJWGABKFYNEZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-31(24(35)25(27,28)29)13-14-32-12-4-5-19(32)16-33-23(34)21-7-3-2-6-20(21)22(30-33)15-17-8-10-18(26)11-9-17/h2-3,6-11,19H,4-5,12-16H2,1H3/t19-/m1/s1.
What are the key properties of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 506.96 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 24960659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).