1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea

C21H17ClF3N3O — CID 59708540

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
SMILESCc1ccc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C21H17ClF3N3O/c1-13-5-6-16(12-26-13)15-4-2-3-14(9-15)11-27-20(29)28-17-7-8-19(22)18(10-17)21(23,24)25/h2-10,12H,11H2,1H3,(H2,27,28,29)
InChIKeyAEFAOOHTJWMXDD-UHFFFAOYSA-N
MW419.83 g/mol
LogP6.05
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea (PubChem CID 59708540) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
PubChem CID59708540
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
SMILESCc1ccc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C21H17ClF3N3O/c1-13-5-6-16(12-26-13)15-4-2-3-14(9-15)11-27-20(29)28-17-7-8-19(22)18(10-17)21(23,24)25/h2-10,12H,11H2,1H3,(H2,27,28,29)
InChIKeyAEFAOOHTJWMXDD-UHFFFAOYSA-N
XLogP6.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-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-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
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-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 55696239
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
N-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]ethanamine
CID 63157691

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea (CID 59708540) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea is Cc1ccc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea?
The InChIKey is AEFAOOHTJWMXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-13-5-6-16(12-26-13)15-4-2-3-14(9-15)11-27-20(29)28-17-7-8-19(22)18(10-17)21(23,24)25/h2-10,12H,11H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea has a molecular weight of 419.83 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea is sourced from PubChem (CID 59708540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).