2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide

C23H24ClF2N3O2 — CID 58467599

IUPAC2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)CCC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C23H24ClF2N3O2/c1-14-12-28(6-7-29(14)18-10-20(25)23(24)21(26)11-18)13-22(31)27-17-4-2-16-9-19(30)5-3-15(16)8-17/h2,4,8,10-11,14H,3,5-7,9,12-13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeyRXWFJKZIUIATAL-CQSZACIVSA-N
MW447.91 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide

2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide (PubChem CID 58467599) has the molecular formula C23H24ClF2N3O2 and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
PubChem CID58467599
Molecular FormulaC23H24ClF2N3O2
Molecular Weight447.91 g/mol
Exact Mass447.15
IUPAC Name2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)CCC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C23H24ClF2N3O2/c1-14-12-28(6-7-29(14)18-10-20(25)23(24)21(26)11-18)13-22(31)27-17-4-2-16-9-19(30)5-3-15(16)8-17/h2,4,8,10-11,14H,3,5-7,9,12-13H2,1H3,(H,27,31)/t14-/m1/s1
InChIKeyRXWFJKZIUIATAL-CQSZACIVSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467513
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467534
N-(3-acetylphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 22199681
N-(4-chlorophenyl)-2-(3-methyl-4-oxopiperidin-1-yl)acetamide
CID 114500174
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467769
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 81492316
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58350689
N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide
CID 1429488
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide;hydrochloride
CID 119933929
2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196005
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 98340125
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide (CID 58467599) is 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide is C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)CCC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide?
The InChIKey is RXWFJKZIUIATAL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24ClF2N3O2/c1-14-12-28(6-7-29(14)18-10-20(25)23(24)21(26)11-18)13-22(31)27-17-4-2-16-9-19(30)5-3-15(16)8-17/h2,4,8,10-11,14H,3,5-7,9,12-13H2,1H3,(H,27,31)/t14-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide?
2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide has a molecular weight of 447.91 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide is sourced from PubChem (CID 58467599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).