1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea

C21H17ClF3N3O2 — CID 59708626

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
SMILESCOc1ncccc1-c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17ClF3N3O2/c1-30-19-16(3-2-10-26-19)14-6-4-13(5-7-14)12-27-20(29)28-15-8-9-18(22)17(11-15)21(23,24)25/h2-11H,12H2,1H3,(H2,27,28,29)
InChIKeyMXHFORJZNKRVFA-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.75
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea (PubChem CID 59708626) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
PubChem CID59708626
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
SMILESCOc1ncccc1-c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17ClF3N3O2/c1-30-19-16(3-2-10-26-19)14-6-4-13(5-7-14)12-27-20(29)28-15-8-9-18(22)17(11-15)21(23,24)25/h2-11H,12H2,1H3,(H2,27,28,29)
InChIKeyMXHFORJZNKRVFA-UHFFFAOYSA-N
XLogP5.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 55696239
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022550
1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976751

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea (CID 59708626) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea is COc1ncccc1-c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea?
The InChIKey is MXHFORJZNKRVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-30-19-16(3-2-10-26-19)14-6-4-13(5-7-14)12-27-20(29)28-15-8-9-18(22)17(11-15)21(23,24)25/h2-11H,12H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea has a molecular weight of 435.83 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea is sourced from PubChem (CID 59708626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).