3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid

C20H14F3N3O5 — CID 91438961

IUPAC3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C20H14F3N3O5/c21-20(22,23)31-14-8-6-13(7-9-14)25-19(29)26-16-5-2-10-24-17(16)30-15-4-1-3-12(11-15)18(27)28/h1-11H,(H,27,28)(H2,25,26,29)
InChIKeyTZLVDRXVZKRXAR-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.11
Rot. Bonds6

About 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid

3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid (PubChem CID 91438961) has the molecular formula C20H14F3N3O5 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
PubChem CID91438961
Molecular FormulaC20H14F3N3O5
Molecular Weight433.34 g/mol
Exact Mass433.09
IUPAC Name3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C20H14F3N3O5/c21-20(22,23)31-14-8-6-13(7-9-14)25-19(29)26-16-5-2-10-24-17(16)30-15-4-1-3-12(11-15)18(27)28/h1-11H,(H,27,28)(H2,25,26,29)
InChIKeyTZLVDRXVZKRXAR-UHFFFAOYSA-N
XLogP5.11
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533124
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
CID 68528476
1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533580
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 2728304
1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533110
1-(3,4-dimethylphenyl)-3-[2-[2-(trifluoromethoxy)phenoxy]-3-pyridinyl]urea
CID 68529970
1-(2-carbazol-9-yl-3-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11525482
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58396487

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid (CID 91438961) is 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is TZLVDRXVZKRXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O5/c21-20(22,23)31-14-8-6-13(7-9-14)25-19(29)26-16-5-2-10-24-17(16)30-15-4-1-3-12(11-15)18(27)28/h1-11H,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid?
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 433.34 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 91438961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).