N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

C22H28F2N3O+ — CID 8582830

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C22H27F2N3O/c1-15-5-4-6-21(16(15)2)27-11-9-26(10-12-27)14-22(28)25-17(3)19-8-7-18(23)13-20(19)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28)/p+1/t17-/m0/s1
InChIKeyRDJYEDZUGDESFC-KRWDZBQOSA-O
MW388.48 g/mol
LogP2.16
Rot. Bonds5

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8582830) has the molecular formula C22H28F2N3O+ and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8582830
Molecular FormulaC22H28F2N3O+
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C22H27F2N3O/c1-15-5-4-6-21(16(15)2)27-11-9-26(10-12-27)14-22(28)25-17(3)19-8-7-18(23)13-20(19)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28)/p+1/t17-/m0/s1
InChIKeyRDJYEDZUGDESFC-KRWDZBQOSA-O
XLogP2.16
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 8725806
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687120
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (CID 8582830) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(F)cc3F)CC2)c1C.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is RDJYEDZUGDESFC-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H27F2N3O/c1-15-5-4-6-21(16(15)2)27-11-9-26(10-12-27)14-22(28)25-17(3)19-8-7-18(23)13-20(19)24/h4-8,13,17H,9-12,14H2,1-3H3,(H,25,28)/p+1/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 388.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8582830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).