(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide

C21H21F2N3O3 — CID 94091778

IUPAC(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide
SMILESC[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O3/c1-14(19(27)24-12-15-7-8-16(22)11-18(15)23)13-25-9-10-26(21(29)20(25)28)17-5-3-2-4-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySFRNGMJYWRPJJQ-AWEZNQCLSA-N
MW401.41 g/mol
LogP2.09
Rot. Bonds6

About (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide

(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide (PubChem CID 94091778) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide
PubChem CID94091778
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide
SMILESC[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O3/c1-14(19(27)24-12-15-7-8-16(22)11-18(15)23)13-25-9-10-26(21(29)20(25)28)17-5-3-2-4-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySFRNGMJYWRPJJQ-AWEZNQCLSA-N
XLogP2.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091802
(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091799
3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867
(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091793
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
2-amino-N-[(2,4-difluorophenyl)methyl]-3-methylpentanamide
CID 55053137
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112684608
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
(2R)-2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
CID 18653471

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide?
The IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide (CID 94091778) is (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide?
The canonical SMILES for (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide is C[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide?
The InChIKey is SFRNGMJYWRPJJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-14(19(27)24-12-15-7-8-16(22)11-18(15)23)13-25-9-10-26(21(29)20(25)28)17-5-3-2-4-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide?
(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide has a molecular weight of 401.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide is sourced from PubChem (CID 94091778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).