2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C21H30FN3O2 — CID 25452555

IUPAC2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C21H30FN3O2/c1-24(14-17-7-9-18(22)10-8-17)20(26)13-19-21(27)23-11-12-25(19)15-16-5-3-2-4-6-16/h7-10,16,19H,2-6,11-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeySNSCHNPUGFZGHB-IBGZPJMESA-N
MW375.49 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 25452555) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID25452555
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C21H30FN3O2/c1-24(14-17-7-9-18(22)10-8-17)20(26)13-19-21(27)23-11-12-25(19)15-16-5-3-2-4-6-16/h7-10,16,19H,2-6,11-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeySNSCHNPUGFZGHB-IBGZPJMESA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45180905
2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 25383499
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 56887934
N-[(4-fluorophenyl)methyl]-N-methyl-2-piperidin-3-ylacetamide
CID 55138241
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 95724432
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 56915849
N-cyclooctyl-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819460
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)acetamide
CID 56539756
N-[(4-fluorophenyl)methyl]-2-[(2R)-1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95708333

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 25452555) is 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1.
What is the InChIKey of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is SNSCHNPUGFZGHB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-24(14-17-7-9-18(22)10-8-17)20(26)13-19-21(27)23-11-12-25(19)15-16-5-3-2-4-6-16/h7-10,16,19H,2-6,11-15H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 375.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 25452555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).