1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H22F3N3O4 — CID 68527953

IUPAC1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCc1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-3-6-15-7-4-5-8-19(15)32-21-18(13-14-20(29-21)31-2)28-22(30)27-16-9-11-17(12-10-16)33-23(24,25)26/h4-5,7-14H,3,6H2,1-2H3,(H2,27,28,30)
InChIKeyHYFAPKIJVCNJRB-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.38
Rot. Bonds8

About 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68527953) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68527953
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCc1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O4/c1-3-6-15-7-4-5-8-19(15)32-21-18(13-14-20(29-21)31-2)28-22(30)27-16-9-11-17(12-10-16)33-23(24,25)26/h4-5,7-14H,3,6H2,1-2H3,(H2,27,28,30)
InChIKeyHYFAPKIJVCNJRB-UHFFFAOYSA-N
XLogP6.38
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68527953) is 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCCc1ccccc1Oc1nc(OC)ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is HYFAPKIJVCNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-3-6-15-7-4-5-8-19(15)32-21-18(13-14-20(29-21)31-2)28-22(30)27-16-9-11-17(12-10-16)33-23(24,25)26/h4-5,7-14H,3,6H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 461.44 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-2-(2-propylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).