N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide

C28H34FN3O3 — CID 126479477

IUPACN-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCc1ccc(CN2C(=O)CN(CC(=O)NC3CCCC(C)C3C)C(=O)C2c2ccccc2F)cc1
InChIInChI=1S/C28H34FN3O3/c1-18-11-13-21(14-12-18)15-32-26(34)17-31(28(35)27(32)22-8-4-5-9-23(22)29)16-25(33)30-24-10-6-7-19(2)20(24)3/h4-5,8-9,11-14,19-20,24,27H,6-7,10,15-17H2,1-3H3,(H,30,33)
InChIKeyPGQWQMWPBIHENU-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.99
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide

N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide (PubChem CID 126479477) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
PubChem CID126479477
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCc1ccc(CN2C(=O)CN(CC(=O)NC3CCCC(C)C3C)C(=O)C2c2ccccc2F)cc1
InChIInChI=1S/C28H34FN3O3/c1-18-11-13-21(14-12-18)15-32-26(34)17-31(28(35)27(32)22-8-4-5-9-23(22)29)16-25(33)30-24-10-6-7-19(2)20(24)3/h4-5,8-9,11-14,19-20,24,27H,6-7,10,15-17H2,1-3H3,(H,30,33)
InChIKeyPGQWQMWPBIHENU-UHFFFAOYSA-N
XLogP3.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479462
N-[(2-chlorophenyl)methyl]-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479616
2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 5012842
N-(2,3-dimethylcyclohexyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 5092740
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 3244784
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 92669008
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 93168294

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide (CID 126479477) is N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide is Cc1ccc(CN2C(=O)CN(CC(=O)NC3CCCC(C)C3C)C(=O)C2c2ccccc2F)cc1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The InChIKey is PGQWQMWPBIHENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-18-11-13-21(14-12-18)15-32-26(34)17-31(28(35)27(32)22-8-4-5-9-23(22)29)16-25(33)30-24-10-6-7-19(2)20(24)3/h4-5,8-9,11-14,19-20,24,27H,6-7,10,15-17H2,1-3H3,(H,30,33).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 126479477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).