(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

C20H23F2N5O2+2 — CID 9280770

IUPAC(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cc(F)ccc2F)NC(=O)N(C[NH+]2CCN(c3cc[nH+]cc3)CC2)C1=O
InChIInChI=1S/C20H21F2N5O2/c1-20(16-12-14(21)2-3-17(16)22)18(28)27(19(29)24-20)13-25-8-10-26(11-9-25)15-4-6-23-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,24,29)/p+2/t20-/m0/s1
InChIKeyCWCYNVJENOOZMP-FQEVSTJZSA-P
MW403.43 g/mol
LogP-0.09
Rot. Bonds4

About (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 9280770) has the molecular formula C20H23F2N5O2+2 and a molecular weight of 403.43 g/mol. Its IUPAC name is (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
PubChem CID9280770
Molecular FormulaC20H23F2N5O2+2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cc(F)ccc2F)NC(=O)N(C[NH+]2CCN(c3cc[nH+]cc3)CC2)C1=O
InChIInChI=1S/C20H21F2N5O2/c1-20(16-12-14(21)2-3-17(16)22)18(28)27(19(29)24-20)13-25-8-10-26(11-9-25)15-4-6-23-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,24,29)/p+2/t20-/m0/s1
InChIKeyCWCYNVJENOOZMP-FQEVSTJZSA-P
XLogP-0.09
TPSA71.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280627
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280265
5-(2,5-difluorophenyl)-5-methyl-3-(trimethylsilylmethyl)imidazolidine-2,4-dione
CID 56529238
(5S)-5-(2,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7801183
(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
5-(2,5-difluorophenyl)-3-(5-hydroxypentyl)-5-methylimidazolidine-2,4-dione
CID 111469955
methyl 2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 78643753
(5S)-3-[[(1R)-2,2-dichlorocyclopropyl]methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 30343761
3-[(4-bromo-2-fluorophenyl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 55374656
(5R)-5-(2,5-difluorophenyl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 7562098
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
3-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43029260

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (CID 9280770) is (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is C[C@@]1(c2cc(F)ccc2F)NC(=O)N(C[NH+]2CCN(c3cc[nH+]cc3)CC2)C1=O.
What is the InChIKey of (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is CWCYNVJENOOZMP-FQEVSTJZSA-P. The full InChI is InChI=1S/C20H21F2N5O2/c1-20(16-12-14(21)2-3-17(16)22)18(28)27(19(29)24-20)13-25-8-10-26(11-9-25)15-4-6-23-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,24,29)/p+2/t20-/m0/s1.
What are the key properties of (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 403.43 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 9280770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).