1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea

C20H16ClF3N4O2 — CID 59708703

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
SMILESCOc1ncc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H16ClF3N4O2/c1-30-19-26-10-14(11-27-19)13-4-2-3-12(7-13)9-25-18(29)28-15-5-6-17(21)16(8-15)20(22,23)24/h2-8,10-11H,9H2,1H3,(H2,25,28,29)
InChIKeyCLSUIUFEZVQHIC-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.15
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea (PubChem CID 59708703) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
PubChem CID59708703
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
SMILESCOc1ncc(-c2cccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H16ClF3N4O2/c1-30-19-26-10-14(11-27-19)13-4-2-3-12(7-13)9-25-18(29)28-15-5-6-17(21)16(8-15)20(22,23)24/h2-8,10-11H,9H2,1H3,(H2,25,28,29)
InChIKeyCLSUIUFEZVQHIC-UHFFFAOYSA-N
XLogP5.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 59708543
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-(4-chloro-3-methoxyphenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 99841208
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea (CID 59708703) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea is COc1ncc(-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-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea?
The InChIKey is CLSUIUFEZVQHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-30-19-26-10-14(11-27-19)13-4-2-3-12(7-13)9-25-18(29)28-15-5-6-17(21)16(8-15)20(22,23)24/h2-8,10-11H,9H2,1H3,(H2,25,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea has a molecular weight of 436.82 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 59708703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).