1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

C19H18F4N2O2 — CID 10068449

IUPAC1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C19H18F4N2O2/c20-16-8-11(4-7-15(16)19(21,22)23)10-24-18(27)25-17-3-1-2-12-5-6-13(26)9-14(12)17/h1-4,7-8,13,26H,5-6,9-10H2,(H2,24,25,27)
InChIKeyOWUBXEUPPMCUJV-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.02
Rot. Bonds3

About 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 10068449) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID10068449
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C19H18F4N2O2/c20-16-8-11(4-7-15(16)19(21,22)23)10-24-18(27)25-17-3-1-2-12-5-6-13(26)9-14(12)17/h1-4,7-8,13,26H,5-6,9-10H2,(H2,24,25,27)
InChIKeyOWUBXEUPPMCUJV-UHFFFAOYSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 10068449) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is OWUBXEUPPMCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c20-16-8-11(4-7-15(16)19(21,22)23)10-24-18(27)25-17-3-1-2-12-5-6-13(26)9-14(12)17/h1-4,7-8,13,26H,5-6,9-10H2,(H2,24,25,27).
What are the key properties of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 382.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 10068449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).