4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide

C22H18BrF3N4O3 — CID 10311596

IUPAC4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H18BrF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32)
InChIKeyRTPVIVPHKVKHCZ-UHFFFAOYSA-N
MW523.31 g/mol
LogP6.00
Rot. Bonds5

About 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 10311596) has the molecular formula C22H18BrF3N4O3 and a molecular weight of 523.31 g/mol. Its IUPAC name is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
PubChem CID10311596
Molecular FormulaC22H18BrF3N4O3
Molecular Weight523.31 g/mol
Exact Mass522.05
IUPAC Name4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H18BrF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32)
InChIKeyRTPVIVPHKVKHCZ-UHFFFAOYSA-N
XLogP6.00
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.31
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 46213002
4-(4-bromophenoxy)-N,N-dimethylpyridine-2-carboxamide
CID 43395714
1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
CID 58263513
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
CID 91209976
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1H-pyrrole-2-carboxamide
CID 25231010
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide
CID 87178743
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide (CID 10311596) is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is RTPVIVPHKVKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32).
What are the key properties of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 523.31 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 10311596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).