4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide

C21H16BrF3N4O3 — CID 173024699

IUPAC4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(C(N)=O)ccc2Nc2ccc(Br)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H16BrF3N4O3/c1-27-20(31)17-10-13(6-7-28-17)32-18-8-11(19(26)30)2-5-16(18)29-12-3-4-15(22)14(9-12)21(23,24)25/h2-10,29H,1H3,(H2,26,30)(H,27,31)
InChIKeyPROQQZQQLFQWIR-UHFFFAOYSA-N
MW509.28 g/mol
LogP4.86
Rot. Bonds6

About 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide

4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 173024699) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide
PubChem CID173024699
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(C(N)=O)ccc2Nc2ccc(Br)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H16BrF3N4O3/c1-27-20(31)17-10-13(6-7-28-17)32-18-8-11(19(26)30)2-5-16(18)29-12-3-4-15(22)14(9-12)21(23,24)25/h2-10,29H,1H3,(H2,26,30)(H,27,31)
InChIKeyPROQQZQQLFQWIR-UHFFFAOYSA-N
XLogP4.86
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.28
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
CID 159662524
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
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
3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid
CID 67431309
4-(5-hydrazinyl-2-methylphenoxy)-N-methylpyridine-2-carboxamide
CID 86069287
3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid
CID 107672806
4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406247
4-[4-bromo-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]thiophen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 71569618
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
CID 142815541
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide (CID 173024699) is 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(C(N)=O)ccc2Nc2ccc(Br)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PROQQZQQLFQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c1-27-20(31)17-10-13(6-7-28-17)32-18-8-11(19(26)30)2-5-16(18)29-12-3-4-15(22)14(9-12)21(23,24)25/h2-10,29H,1H3,(H2,26,30)(H,27,31).
What are the key properties of 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide?
4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 509.28 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 173024699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).