(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

C24H22F2N4O2 — CID 95811942

IUPAC(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
SMILESCc1cnc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C24H22F2N4O2/c1-15-13-28-21(14-27-15)23(31)30-8-7-29(2)24(32)22(30)11-16-5-3-4-6-20(16)17-9-18(25)12-19(26)10-17/h3-6,9-10,12-14,22H,7-8,11H2,1-2H3/t22-/m0/s1
InChIKeyYPUKKLJOHDRBMK-QFIPXVFZSA-N
MW436.46 g/mol
LogP3.26
Rot. Bonds4

About (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one (PubChem CID 95811942) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
PubChem CID95811942
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
SMILESCc1cnc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C24H22F2N4O2/c1-15-13-28-21(14-27-15)23(31)30-8-7-29(2)24(32)22(30)11-16-5-3-4-6-20(16)17-9-18(25)12-19(26)10-17/h3-6,9-10,12-14,22H,7-8,11H2,1-2H3/t22-/m0/s1
InChIKeyYPUKKLJOHDRBMK-QFIPXVFZSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 125026438
(3R)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-methyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 95811931
(3R)-1-methyl-4-(1-methylbenzimidazole-5-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811889
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
CID 129458255
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95812111
(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
CID 124939565
3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 110088240
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
(3R)-4-(cyclopentanecarbonyl)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 125004408
6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 110230746
2-(2-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105079151
(5-methylpyrazin-2-yl)-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95156928

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one (CID 95811942) is (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one is Cc1cnc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one?
The InChIKey is YPUKKLJOHDRBMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-15-13-28-21(14-27-15)23(31)30-8-7-29(2)24(32)22(30)11-16-5-3-4-6-20(16)17-9-18(25)12-19(26)10-17/h3-6,9-10,12-14,22H,7-8,11H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one?
(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one has a molecular weight of 436.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 95811942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).