N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide

C21H17ClF3N3O5S — CID 54311675

IUPACN-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c(O)n(C)c(=S)n(C)c2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O5S/c1-27-18(30)16(19(31)28(2)20(27)34)17(29)26-11-5-7-14(15(9-11)32-3)33-13-6-4-10(8-12(13)22)21(23,24)25/h4-9,30H,1-3H3,(H,26,29)
InChIKeySLIHFUDGHRENNS-UHFFFAOYSA-N
MW515.90 g/mol
LogP4.88
Rot. Bonds5

About N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide

N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide (PubChem CID 54311675) has the molecular formula C21H17ClF3N3O5S and a molecular weight of 515.90 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide
PubChem CID54311675
Molecular FormulaC21H17ClF3N3O5S
Molecular Weight515.90 g/mol
Exact Mass515.05
IUPAC NameN-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2c(O)n(C)c(=S)n(C)c2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O5S/c1-27-18(30)16(19(31)28(2)20(27)34)17(29)26-11-5-7-14(15(9-11)32-3)33-13-6-4-10(8-12(13)22)21(23,24)25/h4-9,30H,1-3H3,(H,26,29)
InChIKeySLIHFUDGHRENNS-UHFFFAOYSA-N
XLogP4.88
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.90
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(4-hydroxy-3-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 54316310
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
N-(3,4-dichlorophenyl)-2-hydroxy-6-methoxybenzamide
CID 4130040
N-(3-chloro-4-methoxyphenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1191704

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide?
The IUPAC name of N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide (CID 54311675) is N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide is COc1cc(NC(=O)c2c(O)n(C)c(=S)n(C)c2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide?
The InChIKey is SLIHFUDGHRENNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O5S/c1-27-18(30)16(19(31)28(2)20(27)34)17(29)26-11-5-7-14(15(9-11)32-3)33-13-6-4-10(8-12(13)22)21(23,24)25/h4-9,30H,1-3H3,(H,26,29).
What are the key properties of N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide?
N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide has a molecular weight of 515.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]-4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide is sourced from PubChem (CID 54311675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).