1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea

C23H17ClF3N5O3S — CID 90884770

IUPAC1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cnccc1Cn1cc(O)n(-c2ccc(SC(F)(F)F)cc2)c1=O
InChIInChI=1S/C23H17ClF3N5O3S/c24-15-1-3-16(4-2-15)29-21(34)30-19-11-28-10-9-14(19)12-31-13-20(33)32(22(31)35)17-5-7-18(8-6-17)36-23(25,26)27/h1-11,13,33H,12H2,(H2,29,30,34)
InChIKeyPTDDIXSVCVBRIJ-UHFFFAOYSA-N
MW535.94 g/mol
LogP5.70
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea

1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea (PubChem CID 90884770) has the molecular formula C23H17ClF3N5O3S and a molecular weight of 535.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea
PubChem CID90884770
Molecular FormulaC23H17ClF3N5O3S
Molecular Weight535.94 g/mol
Exact Mass535.07
IUPAC Name1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cnccc1Cn1cc(O)n(-c2ccc(SC(F)(F)F)cc2)c1=O
InChIInChI=1S/C23H17ClF3N5O3S/c24-15-1-3-16(4-2-15)29-21(34)30-19-11-28-10-9-14(19)12-31-13-20(33)32(22(31)35)17-5-7-18(8-6-17)36-23(25,26)27/h1-11,13,33H,12H2,(H2,29,30,34)
InChIKeyPTDDIXSVCVBRIJ-UHFFFAOYSA-N
XLogP5.70
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.94
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[[3-(2H-tetrazol-5-yl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90970691
4-hydroxy-1-[[3-(4-methoxyphenyl)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91241210
1-benzyl-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea
CID 90922879
1-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91231753
1-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
CID 91243385
1-[(3-anilino-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91381967
ethyl N-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]carbamate
CID 91386174
1-[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]-3-phenylurea
CID 141097279
1-[[3-(ethylamino)-4-pyridinyl]methyl]-4-hydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91164387
1-(4-chlorophenyl)-3-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]urea
CID 90924951
4-hydroxy-1-[(7-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91337406
phenyl N-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]carbamate
CID 90897394

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea (CID 90884770) is 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cnccc1Cn1cc(O)n(-c2ccc(SC(F)(F)F)cc2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea?
The InChIKey is PTDDIXSVCVBRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3S/c24-15-1-3-16(4-2-15)29-21(34)30-19-11-28-10-9-14(19)12-31-13-20(33)32(22(31)35)17-5-7-18(8-6-17)36-23(25,26)27/h1-11,13,33H,12H2,(H2,29,30,34).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea?
1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea has a molecular weight of 535.94 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]urea is sourced from PubChem (CID 90884770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).