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

C21H17ClF4N4O2 — CID 161220233

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H17ClF4N4O2/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)
InChIKeyUXKDGYBOYZJVJF-UHFFFAOYSA-N
MW468.84 g/mol
LogP5.53
Rot. Bonds7

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

4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 161220233) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID161220233
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H17ClF4N4O2/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)
InChIKeyUXKDGYBOYZJVJF-UHFFFAOYSA-N
XLogP5.53
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 55.53
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;hydrate
CID 161220232
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-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
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?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 161220233) is 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NCNc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is UXKDGYBOYZJVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/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).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 468.84 g/mol, XLogP of 5.53, 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 is sourced from PubChem (CID 161220233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).