(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H32FN3O4S — CID 92705624

IUPAC(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H32FN3O4S/c1-22(21(28)24-19-8-6-4-3-5-7-9-19)16-25(31(2,29)30)15-20(27)26(22)14-17-10-12-18(23)13-11-17/h10-13,19H,3-9,14-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyQAWYLDMBVWEERH-QFIPXVFZSA-N
MW453.58 g/mol
LogP2.42
Rot. Bonds5

About (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92705624) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92705624
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Name(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H32FN3O4S/c1-22(21(28)24-19-8-6-4-3-5-7-9-19)16-25(31(2,29)30)15-20(27)26(22)14-17-10-12-18(23)13-11-17/h10-13,19H,3-9,14-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyQAWYLDMBVWEERH-QFIPXVFZSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742328
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909285
N-cycloheptyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909256
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4108715
N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275605
(2R)-N-cyclohexyl-1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705690
N-cycloheptyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909262
(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705590
(2R)-N-cyclohexyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742369
N-cyclooctyl-1-(2-methoxy-5-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909301
(2S)-N-cyclopentyl-1-(2-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742296
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92705624) is (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is C[C@@]1(C(=O)NC2CCCCCCC2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is QAWYLDMBVWEERH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-22(21(28)24-19-8-6-4-3-5-7-9-19)16-25(31(2,29)30)15-20(27)26(22)14-17-10-12-18(23)13-11-17/h10-13,19H,3-9,14-16H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92705624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).