1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H16ClF3N2O2S — CID 2739977

IUPAC1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1sccc1COc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2S/c21-15-4-6-17(7-5-15)28-12-13-8-9-29-18(13)11-25-19(27)26-16-3-1-2-14(10-16)20(22,23)24/h1-10H,11-12H2,(H2,25,26,27)
InChIKeyKKADQJUSBBIFPP-UHFFFAOYSA-N
MW440.87 g/mol
LogP6.32
Rot. Bonds6

About 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2739977) has the molecular formula C20H16ClF3N2O2S and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2739977
Molecular FormulaC20H16ClF3N2O2S
Molecular Weight440.87 g/mol
Exact Mass440.06
IUPAC Name1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1sccc1COc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2S/c21-15-4-6-17(7-5-15)28-12-13-8-9-29-18(13)11-25-19(27)26-16-3-1-2-14(10-16)20(22,23)24/h1-10H,11-12H2,(H2,25,26,27)
InChIKeyKKADQJUSBBIFPP-UHFFFAOYSA-N
XLogP6.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2739977) is 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCc1sccc1COc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KKADQJUSBBIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S/c21-15-4-6-17(7-5-15)28-12-13-8-9-29-18(13)11-25-19(27)26-16-3-1-2-14(10-16)20(22,23)24/h1-10H,11-12H2,(H2,25,26,27).
What are the key properties of 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.87 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chlorophenoxy)methyl]thiophen-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).