methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate

C25H24F3N3O5 — CID 68533067

IUPACmethyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C25H24F3N3O5/c1-24(2,3)17-7-5-6-8-20(17)35-21-18(13-14-19(30-21)22(32)34-4)31-23(33)29-15-9-11-16(12-10-15)36-25(26,27)28/h5-14H,1-4H3,(H2,29,31,33)
InChIKeyDJCFXRLYRXYQRZ-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.50
Rot. Bonds6

About methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate

methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate (PubChem CID 68533067) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
PubChem CID68533067
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC Namemethyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C25H24F3N3O5/c1-24(2,3)17-7-5-6-8-20(17)35-21-18(13-14-19(30-21)22(32)34-4)31-23(33)29-15-9-11-16(12-10-15)36-25(26,27)28/h5-14H,1-4H3,(H2,29,31,33)
InChIKeyDJCFXRLYRXYQRZ-UHFFFAOYSA-N
XLogP6.50
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate with MolForge

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Related Compounds

1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 151194648
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 68533863
1-[2-[2-[2-(2-methoxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533580
1-[2-[2-[2-(2-hydroxyethoxy)propan-2-yl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533662
1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 68531198
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-ethenylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533124
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate (CID 68533067) is methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate?
The InChIKey is DJCFXRLYRXYQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-24(2,3)17-7-5-6-8-20(17)35-21-18(13-14-19(30-21)22(32)34-4)31-23(33)29-15-9-11-16(12-10-15)36-25(26,27)28/h5-14H,1-4H3,(H2,29,31,33).
What are the key properties of methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate?
methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate is sourced from PubChem (CID 68533067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).