4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide

C20H16BrF3N4O3 — CID 25231010

IUPAC4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c[nH]1
InChIInChI=1S/C20H16BrF3N4O3/c1-25-18(29)17-9-14(10-26-17)31-13-5-2-11(3-6-13)27-19(30)28-12-4-7-16(21)15(8-12)20(22,23)24/h2-10,26H,1H3,(H,25,29)(H2,27,28,30)
InChIKeyKDNBBZZHCHQXBU-UHFFFAOYSA-N
MW497.27 g/mol
LogP5.59
Rot. Bonds5

About 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 25231010) has the molecular formula C20H16BrF3N4O3 and a molecular weight of 497.27 g/mol. Its IUPAC name is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID25231010
Molecular FormulaC20H16BrF3N4O3
Molecular Weight497.27 g/mol
Exact Mass496.04
IUPAC Name4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c[nH]1
InChIInChI=1S/C20H16BrF3N4O3/c1-25-18(29)17-9-14(10-26-17)31-13-5-2-11(3-6-13)27-19(30)28-12-4-7-16(21)15(8-12)20(22,23)24/h2-10,26H,1H3,(H,25,29)(H2,27,28,30)
InChIKeyKDNBBZZHCHQXBU-UHFFFAOYSA-N
XLogP5.59
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.27
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(carbamoylamino)phenoxy]-N-methyl-1H-pyrrole-2-carboxamide
CID 141180654
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 79001303
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
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]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide
CID 66722198
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
CID 91209976
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide (CID 25231010) is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c[nH]1.
What is the InChIKey of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is KDNBBZZHCHQXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O3/c1-25-18(29)17-9-14(10-26-17)31-13-5-2-11(3-6-13)27-19(30)28-12-4-7-16(21)15(8-12)20(22,23)24/h2-10,26H,1H3,(H,25,29)(H2,27,28,30).
What are the key properties of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide?
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 497.27 g/mol, XLogP of 5.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 25231010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).