1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea

C27H30F3N3O3 — CID 68531198

IUPAC1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
SMILESCC(C)(C)Oc1ccc(NC(=O)Nc2cc(C(F)(F)F)cnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N3O3/c1-25(2,3)20-9-7-8-10-22(20)35-23-21(15-17(16-31-23)27(28,29)30)33-24(34)32-18-11-13-19(14-12-18)36-26(4,5)6/h7-16H,1-6H3,(H2,32,33,34)
InChIKeyBTXKSUBUOWEDAC-UHFFFAOYSA-N
MW501.55 g/mol
LogP8.01
Rot. Bonds5

About 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea

1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea (PubChem CID 68531198) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
PubChem CID68531198
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
SMILESCC(C)(C)Oc1ccc(NC(=O)Nc2cc(C(F)(F)F)cnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N3O3/c1-25(2,3)20-9-7-8-10-22(20)35-23-21(15-17(16-31-23)27(28,29)30)33-24(34)32-18-11-13-19(14-12-18)36-26(4,5)6/h7-16H,1-6H3,(H2,32,33,34)
InChIKeyBTXKSUBUOWEDAC-UHFFFAOYSA-N
XLogP8.01
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea with MolForge

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Related Compounds

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 151194648
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
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-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 68533863
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 87791359
1-[2-[2-(3-ethoxypentan-3-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68532058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea (CID 68531198) is 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea is CC(C)(C)Oc1ccc(NC(=O)Nc2cc(C(F)(F)F)cnc2Oc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The InChIKey is BTXKSUBUOWEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-25(2,3)20-9-7-8-10-22(20)35-23-21(15-17(16-31-23)27(28,29)30)33-24(34)32-18-11-13-19(14-12-18)36-26(4,5)6/h7-16H,1-6H3,(H2,32,33,34).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea has a molecular weight of 501.55 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea is sourced from PubChem (CID 68531198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).