1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea

C26H24F3N5O3S — CID 68764737

IUPAC1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccncc1NC(=O)NCc1ccccc1
InChIInChI=1S/C26H24F3N5O3S/c1-25(2)22(35)34(19-8-10-20(11-9-19)38-26(27,28)29)24(37)33(25)16-18-12-13-30-15-21(18)32-23(36)31-14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3,(H2,31,32,36)
InChIKeyIYLKXHFTOOIWPN-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.76
Rot. Bonds7

About 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea

1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea (PubChem CID 68764737) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea
PubChem CID68764737
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccncc1NC(=O)NCc1ccccc1
InChIInChI=1S/C26H24F3N5O3S/c1-25(2)22(35)34(19-8-10-20(11-9-19)38-26(27,28)29)24(37)33(25)16-18-12-13-30-15-21(18)32-23(36)31-14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3,(H2,31,32,36)
InChIKeyIYLKXHFTOOIWPN-UHFFFAOYSA-N
XLogP5.76
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea?
The IUPAC name of 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea (CID 68764737) is 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccncc1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea?
The InChIKey is IYLKXHFTOOIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-25(2)22(35)34(19-8-10-20(11-9-19)38-26(27,28)29)24(37)33(25)16-18-12-13-30-15-21(18)32-23(36)31-14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea?
1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea has a molecular weight of 543.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea is sourced from PubChem (CID 68764737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).