1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea

C21H18F3N3O2 — CID 23109019

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-29-19-7-4-16(21(22,23)24)13-18(19)27-20(28)26-17-5-2-14(3-6-17)12-15-8-10-25-11-9-15/h2-11,13H,12H2,1H3,(H2,26,27,28)
InChIKeyQDWXEIYYKTWRNF-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.34
Rot. Bonds5

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea (PubChem CID 23109019) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
PubChem CID23109019
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-29-19-7-4-16(21(22,23)24)13-18(19)27-20(28)26-17-5-2-14(3-6-17)12-15-8-10-25-11-9-15/h2-11,13H,12H2,1H3,(H2,26,27,28)
InChIKeyQDWXEIYYKTWRNF-UHFFFAOYSA-N
XLogP5.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11510579
N-(4-(Pyridin-4-ylmethyl)phenyl)-2-(o-tolyloxy)acetamide
CID 776732
3-(6-Methoxypyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]urea
CID 2359717
1-Isoquinolin-5-yl-3-(4-trifluoromethoxy-benzyl)-urea
CID 10451213
1-(4-Tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11510223
1-[2-(2-Propan-2-ylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11510273
1-(2,4-Difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11531074
1-(4-Tert-butylphenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11560464
1-(2,4-Difluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11575089
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 11611428
1-(4-Phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11648059

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea (CID 23109019) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The InChIKey is QDWXEIYYKTWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-29-19-7-4-16(21(22,23)24)13-18(19)27-20(28)26-17-5-2-14(3-6-17)12-15-8-10-25-11-9-15/h2-11,13H,12H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea has a molecular weight of 401.39 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 23109019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).