N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide

C21H15BrClF3N4O3 — CID 87178743

IUPACN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide
SMILESCN(C=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2Cl)ccn1
InChIInChI=1S/C21H15BrClF3N4O3/c1-30(11-31)19-10-14(6-7-27-19)33-18-5-3-13(9-17(18)23)29-20(32)28-12-2-4-16(22)15(8-12)21(24,25)26/h2-11H,1H3,(H2,28,29,32)
InChIKeyZLEKISCCSZHRRK-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.55
Rot. Bonds6

About N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide

N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide (PubChem CID 87178743) has the molecular formula C21H15BrClF3N4O3 and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide
PubChem CID87178743
Molecular FormulaC21H15BrClF3N4O3
Molecular Weight543.73 g/mol
Exact Mass542.00
IUPAC NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide
SMILESCN(C=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2Cl)ccn1
InChIInChI=1S/C21H15BrClF3N4O3/c1-30(11-31)19-10-14(6-7-27-19)33-18-5-3-13(9-17(18)23)29-20(32)28-12-2-4-16(22)15(8-12)21(24,25)26/h2-11H,1H3,(H2,28,29,32)
InChIKeyZLEKISCCSZHRRK-UHFFFAOYSA-N
XLogP6.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
N-[4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-2-pyridinyl]-N-methylformamide
CID 87300976
methyl 8-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-methylamino]octanoate
CID 69009471
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 2810421
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
CID 87178538
3-chloro-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 71542471
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
4-[4-bromo-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]thiophen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 71569618
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127046650
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
CID 91209976
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide?
The IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide (CID 87178743) is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide.
What is the SMILES notation for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide?
The canonical SMILES for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide is CN(C=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2Cl)ccn1.
What is the InChIKey of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide?
The InChIKey is ZLEKISCCSZHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClF3N4O3/c1-30(11-31)19-10-14(6-7-27-19)33-18-5-3-13(9-17(18)23)29-20(32)28-12-2-4-16(22)15(8-12)21(24,25)26/h2-11H,1H3,(H2,28,29,32).
What are the key properties of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide?
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide has a molecular weight of 543.73 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-N-methylformamide is sourced from PubChem (CID 87178743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).