1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea

C19H18ClF3N2O2 — CID 59666298

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(CO)CC2
InChIInChI=1S/C19H18ClF3N2O2/c20-16-7-6-13(9-15(16)19(21,22)23)24-18(27)25-17-3-1-2-12-5-4-11(10-26)8-14(12)17/h1-3,6-7,9,11,26H,4-5,8,10H2,(H2,24,25,27)
InChIKeyRBZCLYLJEQTULY-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.10
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea (PubChem CID 59666298) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea
PubChem CID59666298
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(CO)CC2
InChIInChI=1S/C19H18ClF3N2O2/c20-16-7-6-13(9-15(16)19(21,22)23)24-18(27)25-17-3-1-2-12-5-4-11(10-26)8-14(12)17/h1-3,6-7,9,11,26H,4-5,8,10H2,(H2,24,25,27)
InChIKeyRBZCLYLJEQTULY-UHFFFAOYSA-N
XLogP5.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea (CID 59666298) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(CO)CC2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The InChIKey is RBZCLYLJEQTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-16-7-6-13(9-15(16)19(21,22)23)24-18(27)25-17-3-1-2-12-5-4-11(10-26)8-14(12)17/h1-3,6-7,9,11,26H,4-5,8,10H2,(H2,24,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea has a molecular weight of 398.81 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 59666298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).