ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C20H24F3N3O2 — CID 143038403

IUPACethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC.O=C(NCc1ccc(C(F)(F)F)nc1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C18H18F3N3O2.C2H6/c19-18(20,21)16-7-4-11(9-22-16)10-23-17(26)24-15-3-1-2-12-5-6-13(25)8-14(12)15;1-2/h1-4,7,9,13,25H,5-6,8,10H2,(H2,23,24,26);1-2H3
InChIKeyYWKNWKBRJSPFLE-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.30
Rot. Bonds3

About ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 143038403) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Nameethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID143038403
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nameethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC.O=C(NCc1ccc(C(F)(F)F)nc1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C18H18F3N3O2.C2H6/c19-18(20,21)16-7-4-11(9-22-16)10-23-17(26)24-15-3-1-2-12-5-6-13(25)8-14(12)15;1-2/h1-4,7,9,13,25H,5-6,8,10H2,(H2,23,24,26);1-2H3
InChIKeyYWKNWKBRJSPFLE-UHFFFAOYSA-N
XLogP4.30
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 143038403) is ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC.O=C(NCc1ccc(C(F)(F)F)nc1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is YWKNWKBRJSPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2.C2H6/c19-18(20,21)16-7-4-11(9-22-16)10-23-17(26)24-15-3-1-2-12-5-6-13(25)8-14(12)15;1-2/h1-4,7,9,13,25H,5-6,8,10H2,(H2,23,24,26);1-2H3.
What are the key properties of ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 395.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 143038403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).