4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide

C21H17ClF3N4O4+ — CID 162550340

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
SMILESCO[n+]1ccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1C(N)=O
InChIInChI=1S/C21H16ClF3N4O4/c1-32-29-9-8-15(11-18(29)19(26)30)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H3-,26,27,28,30,31)/p+1
InChIKeyWJLOJPHCOQDPOG-UHFFFAOYSA-O
MW481.84 g/mol
LogP4.24
Rot. Bonds6

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide (PubChem CID 162550340) has the molecular formula C21H17ClF3N4O4+ and a molecular weight of 481.84 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
PubChem CID162550340
Molecular FormulaC21H17ClF3N4O4+
Molecular Weight481.84 g/mol
Exact Mass481.09
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
SMILESCO[n+]1ccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1C(N)=O
InChIInChI=1S/C21H16ClF3N4O4/c1-32-29-9-8-15(11-18(29)19(26)30)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H3-,26,27,28,30,31)/p+1
InChIKeyWJLOJPHCOQDPOG-UHFFFAOYSA-O
XLogP4.24
TPSA106.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.84
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
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4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
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
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide
CID 66722198
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CID 167119734
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
CID 158022297
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide (CID 162550340) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide is CO[n+]1ccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide?
The InChIKey is WJLOJPHCOQDPOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClF3N4O4/c1-32-29-9-8-15(11-18(29)19(26)30)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H3-,26,27,28,30,31)/p+1.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide has a molecular weight of 481.84 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 162550340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).