4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate

C21H17ClF4N4O4 — CID 91810343

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
SMILESO.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2/i1D3;
InChIKeyZOPOQLDXFHBOIH-NIIDSAIPSA-N
MW503.85 g/mol
LogP4.86
Rot. Bonds6

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate (PubChem CID 91810343) has the molecular formula C21H17ClF4N4O4 and a molecular weight of 503.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
PubChem CID91810343
Molecular FormulaC21H17ClF4N4O4
Molecular Weight503.85 g/mol
Exact Mass503.11
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
SMILESO.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2/i1D3;
InChIKeyZOPOQLDXFHBOIH-NIIDSAIPSA-N
XLogP4.86
TPSA123.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
CID 141458307
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;trifluoromethanesulfonic acid
CID 71511492
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 71467834

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate (CID 91810343) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate is O.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate?
The InChIKey is ZOPOQLDXFHBOIH-NIIDSAIPSA-N. The full InChI is InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2/i1D3;.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate has a molecular weight of 503.85 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate is sourced from PubChem (CID 91810343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).