1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea

C21H18F3N3O2 — CID 68736428

IUPAC1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C21H18F3N3O2/c1-27(20(29)26-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)28/h2-12,28H,13H2,1H3,(H,25,26,29)
InChIKeyHCHBRLRVVCJSIT-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.14
Rot. Bonds4

About 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea

1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea (PubChem CID 68736428) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea
PubChem CID68736428
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C21H18F3N3O2/c1-27(20(29)26-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)28/h2-12,28H,13H2,1H3,(H,25,26,29)
InChIKeyHCHBRLRVVCJSIT-UHFFFAOYSA-N
XLogP5.14
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea?
The IUPAC name of 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea (CID 68736428) is 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea?
The canonical SMILES for 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea is CN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)C(=O)Nc1ccccn1.
What is the InChIKey of 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea?
The InChIKey is HCHBRLRVVCJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-27(20(29)26-19-7-2-3-10-25-19)13-14-5-4-6-15(11-14)17-12-16(21(22,23)24)8-9-18(17)28/h2-12,28H,13H2,1H3,(H,25,26,29).
What are the key properties of 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea?
1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea has a molecular weight of 401.39 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea is sourced from PubChem (CID 68736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).