4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide

C33H26ClF3N6O4 — CID 135308214

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.NC(=O)c1ncccc1-c1ccccc1
InChIInChI=1S/C21H16ClF3N4O3.C12H10N2O/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;13-12(15)11-10(7-4-8-14-11)9-5-2-1-3-6-9/h2-11H,1H3,(H,26,30)(H2,28,29,31);1-8H,(H2,13,15)
InChIKeyLJHIBQKJHMBIFM-UHFFFAOYSA-N
MW663.06 g/mol
LogP7.40
Rot. Bonds7

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide (PubChem CID 135308214) has the molecular formula C33H26ClF3N6O4 and a molecular weight of 663.06 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide
PubChem CID135308214
Molecular FormulaC33H26ClF3N6O4
Molecular Weight663.06 g/mol
Exact Mass662.17
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.NC(=O)c1ncccc1-c1ccccc1
InChIInChI=1S/C21H16ClF3N4O3.C12H10N2O/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;13-12(15)11-10(7-4-8-14-11)9-5-2-1-3-6-9/h2-11H,1H3,(H,26,30)(H2,28,29,31);1-8H,(H2,13,15)
InChIKeyLJHIBQKJHMBIFM-UHFFFAOYSA-N
XLogP7.40
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.06
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide (CID 135308214) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.NC(=O)c1ncccc1-c1ccccc1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide?
The InChIKey is LJHIBQKJHMBIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3.C12H10N2O/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;13-12(15)11-10(7-4-8-14-11)9-5-2-1-3-6-9/h2-11H,1H3,(H,26,30)(H2,28,29,31);1-8H,(H2,13,15).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide has a molecular weight of 663.06 g/mol, XLogP of 7.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;3-phenylpyridine-2-carboxamide is sourced from PubChem (CID 135308214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).