N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide

C26H26BrF3N5O4+ — CID 91209976

IUPACN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
SMILESCC[N+]1(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ccn2)CCOCC1
InChIInChI=1S/C26H25BrF3N5O4/c1-2-35(11-13-38-14-12-35)25(37)34-23-16-20(9-10-31-23)39-19-6-3-17(4-7-19)32-24(36)33-18-5-8-22(27)21(15-18)26(28,29)30/h3-10,15-16H,2,11-14H2,1H3,(H2-,31,32,33,34,36,37)/p+1
InChIKeyQQNJDSFCDKLPMX-UHFFFAOYSA-O
MW609.42 g/mol
LogP6.70
Rot. Bonds6

About N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide

N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide (PubChem CID 91209976) has the molecular formula C26H26BrF3N5O4+ and a molecular weight of 609.42 g/mol. Its IUPAC name is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
PubChem CID91209976
Molecular FormulaC26H26BrF3N5O4+
Molecular Weight609.42 g/mol
Exact Mass608.11
IUPAC NameN-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide
SMILESCC[N+]1(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ccn2)CCOCC1
InChIInChI=1S/C26H25BrF3N5O4/c1-2-35(11-13-38-14-12-35)25(37)34-23-16-20(9-10-31-23)39-19-6-3-17(4-7-19)32-24(36)33-18-5-8-22(27)21(15-18)26(28,29)30/h3-10,15-16H,2,11-14H2,1H3,(H2-,31,32,33,34,36,37)/p+1
InChIKeyQQNJDSFCDKLPMX-UHFFFAOYSA-O
XLogP6.70
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
CID 58263513
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
methyl 6-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoate
CID 143645596
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
1-(4-methylphenyl)-3-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]urea
CID 58659455
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
CID 87178538
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
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide?
The IUPAC name of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide (CID 91209976) is N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide.
What is the SMILES notation for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide?
The canonical SMILES for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide is CC[N+]1(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4ccc(Br)c(C(F)(F)F)c4)cc3)ccn2)CCOCC1.
What is the InChIKey of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide?
The InChIKey is QQNJDSFCDKLPMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25BrF3N5O4/c1-2-35(11-13-38-14-12-35)25(37)34-23-16-20(9-10-31-23)39-19-6-3-17(4-7-19)32-24(36)33-18-5-8-22(27)21(15-18)26(28,29)30/h3-10,15-16H,2,11-14H2,1H3,(H2-,31,32,33,34,36,37)/p+1.
What are the key properties of N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide?
N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide has a molecular weight of 609.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-ethylmorpholin-4-ium-4-carboxamide is sourced from PubChem (CID 91209976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).