1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea

C24H21F3N2O2 — CID 10048098

IUPAC1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C24H21F3N2O2/c25-24(26,27)21-9-2-1-8-19(21)16-6-3-7-17(13-16)28-23(31)29-22-10-4-5-15-11-12-18(30)14-20(15)22/h1-10,13,18,30H,11-12,14H2,(H2,28,29,31)
InChIKeyNZWJRBHONSDKQN-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.87
Rot. Bonds3

About 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea

1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 10048098) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID10048098
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C24H21F3N2O2/c25-24(26,27)21-9-2-1-8-19(21)16-6-3-7-17(13-16)28-23(31)29-22-10-4-5-15-11-12-18(30)14-20(15)22/h1-10,13,18,30H,11-12,14H2,(H2,28,29,31)
InChIKeyNZWJRBHONSDKQN-UHFFFAOYSA-N
XLogP5.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea (CID 10048098) is 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea is O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is NZWJRBHONSDKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c25-24(26,27)21-9-2-1-8-19(21)16-6-3-7-17(13-16)28-23(31)29-22-10-4-5-15-11-12-18(30)14-20(15)22/h1-10,13,18,30H,11-12,14H2,(H2,28,29,31).
What are the key properties of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea?
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 426.44 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 10048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).