N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C20H23ClFN3O2+2 — CID 5077271

IUPACN-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O2/c21-17-3-1-2-4-18(17)23-20(27)14-25-11-9-24(10-12-25)13-19(26)15-5-7-16(22)8-6-15/h1-8H,9-14H2,(H,23,27)/p+2
InChIKeyLUULAXXXGLZXLK-UHFFFAOYSA-P
MW391.87 g/mol
LogP0.08
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 5077271) has the molecular formula C20H23ClFN3O2+2 and a molecular weight of 391.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID5077271
Molecular FormulaC20H23ClFN3O2+2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC NameN-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O2/c21-17-3-1-2-4-18(17)23-20(27)14-25-11-9-24(10-12-25)13-19(26)15-5-7-16(22)8-6-15/h1-8H,9-14H2,(H,23,27)/p+2
InChIKeyLUULAXXXGLZXLK-UHFFFAOYSA-P
XLogP0.08
TPSA55.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9020781
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
N-(2-chlorophenyl)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutanamide
CID 5229522
N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8800263
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
CID 8800160
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 5077271) is N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is LUULAXXXGLZXLK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21ClFN3O2/c21-17-3-1-2-4-18(17)23-20(27)14-25-11-9-24(10-12-25)13-19(26)15-5-7-16(22)8-6-15/h1-8H,9-14H2,(H,23,27)/p+2.
What are the key properties of N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 391.87 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 5077271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).