N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H27ClFN3O2+2 — CID 8997041

IUPACN-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(23)12-18(19)22/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeySRHLXEKYOBKXHP-UHFFFAOYSA-P
MW407.92 g/mol
LogP0.72
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8997041) has the molecular formula C21H27ClFN3O2+2 and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8997041
Molecular FormulaC21H27ClFN3O2+2
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(23)12-18(19)22/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeySRHLXEKYOBKXHP-UHFFFAOYSA-P
XLogP0.72
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
N-(3,5-dichloro-2-pyridinyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997695
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
N-(2-chloro-4-fluorophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18165666
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8997041) is N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is SRHLXEKYOBKXHP-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25ClFN3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(23)12-18(19)22/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2.
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 407.92 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).