4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate

C21H19ClF4N4O3 — CID 161220232

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
SMILESCNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O
InChIInChI=1S/C21H17ClF4N4O2.H2O/c1-27-20(31)19-10-14(6-7-28-19)32-13-3-5-18(17(23)9-13)30-11-29-12-2-4-16(22)15(8-12)21(24,25)26;/h2-10,29-30H,11H2,1H3,(H,27,31);1H2
InChIKeyHSYNKSVEDRZMDD-UHFFFAOYSA-N
MW486.85 g/mol
LogP4.70
Rot. Bonds7

About 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate

4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate (PubChem CID 161220232) has the molecular formula C21H19ClF4N4O3 and a molecular weight of 486.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
PubChem CID161220232
Molecular FormulaC21H19ClF4N4O3
Molecular Weight486.85 g/mol
Exact Mass486.11
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
SMILESCNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O
InChIInChI=1S/C21H17ClF4N4O2.H2O/c1-27-20(31)19-10-14(6-7-28-19)32-13-3-5-18(17(23)9-13)30-11-29-12-2-4-16(22)15(8-12)21(24,25)26;/h2-10,29-30H,11H2,1H3,(H,27,31);1H2
InChIKeyHSYNKSVEDRZMDD-UHFFFAOYSA-N
XLogP4.70
TPSA106.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
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-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
1-N'-[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 154633283
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
CID 135213694

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate (CID 161220232) is 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate is CNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate?
The InChIKey is HSYNKSVEDRZMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2.H2O/c1-27-20(31)19-10-14(6-7-28-19)32-13-3-5-18(17(23)9-13)30-11-29-12-2-4-16(22)15(8-12)21(24,25)26;/h2-10,29-30H,11H2,1H3,(H,27,31);1H2.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate?
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate has a molecular weight of 486.85 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate is sourced from PubChem (CID 161220232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).