(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

C19H15F2N5O4 — CID 25348218

IUPAC(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2nc3ccccc3n2C(F)F)C1=O
InChIInChI=1S/C19H15F2N5O4/c1-19(11-6-8-12(9-7-11)26(29)30)16(27)24(18(28)23-19)10-15-22-13-4-2-3-5-14(13)25(15)17(20)21/h2-9,17H,10H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyQLECMRKXHNUWMT-IBGZPJMESA-N
MW415.36 g/mol
LogP3.31
Rot. Bonds5

About (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 25348218) has the molecular formula C19H15F2N5O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID25348218
Molecular FormulaC19H15F2N5O4
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Name(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2nc3ccccc3n2C(F)F)C1=O
InChIInChI=1S/C19H15F2N5O4/c1-19(11-6-8-12(9-7-11)26(29)30)16(27)24(18(28)23-19)10-15-22-13-4-2-3-5-14(13)25(15)17(20)21/h2-9,17H,10H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyQLECMRKXHNUWMT-IBGZPJMESA-N
XLogP3.31
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 25348218) is (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2nc3ccccc3n2C(F)F)C1=O.
What is the InChIKey of (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is QLECMRKXHNUWMT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15F2N5O4/c1-19(11-6-8-12(9-7-11)26(29)30)16(27)24(18(28)23-19)10-15-22-13-4-2-3-5-14(13)25(15)17(20)21/h2-9,17H,10H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
(5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 415.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 25348218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).