N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide

C31H28Cl2FN5O2 — CID 98439573

IUPACN-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H28Cl2FN5O2/c1-21(22-6-3-2-4-7-22)39(31(41)23-8-5-9-25(34)18-23)20-30(40)38-16-14-37(15-17-38)29-13-12-28(35-36-29)26-11-10-24(32)19-27(26)33/h2-13,18-19,21H,14-17,20H2,1H3/t21-/m0/s1
InChIKeyWGUANMLUOJAMPI-NRFANRHFSA-N
MW592.50 g/mol
LogP6.14
Rot. Bonds7

About N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98439573) has the molecular formula C31H28Cl2FN5O2 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID98439573
Molecular FormulaC31H28Cl2FN5O2
Molecular Weight592.50 g/mol
Exact Mass591.16
IUPAC NameN-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H28Cl2FN5O2/c1-21(22-6-3-2-4-7-22)39(31(41)23-8-5-9-25(34)18-23)20-30(40)38-16-14-37(15-17-38)29-13-12-28(35-36-29)26-11-10-24(32)19-27(26)33/h2-13,18-19,21H,14-17,20H2,1H3/t21-/m0/s1
InChIKeyWGUANMLUOJAMPI-NRFANRHFSA-N
XLogP6.14
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98414610
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98439596
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 98439604
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98411806
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42830956
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 46001855
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 98272724
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98414595
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 93157382
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 98433848
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 42833366

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 98439573) is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is WGUANMLUOJAMPI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28Cl2FN5O2/c1-21(22-6-3-2-4-7-22)39(31(41)23-8-5-9-25(34)18-23)20-30(40)38-16-14-37(15-17-38)29-13-12-28(35-36-29)26-11-10-24(32)19-27(26)33/h2-13,18-19,21H,14-17,20H2,1H3/t21-/m0/s1.
What are the key properties of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 592.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98439573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).