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

C21H20F6N2O3 — CID 10367070

IUPAC1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C21H20F6N2O3/c22-20(23,24)13-8-14(21(25,26)27)10-16(9-13)32-7-6-28-19(31)29-18-3-1-2-12-4-5-15(30)11-17(12)18/h1-3,8-10,15,30H,4-7,11H2,(H2,28,29,31)
InChIKeyFLHZAJVSONDFGT-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.77
Rot. Bonds5

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

1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 10367070) has the molecular formula C21H20F6N2O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID10367070
Molecular FormulaC21H20F6N2O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Name1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C21H20F6N2O3/c22-20(23,24)13-8-14(21(25,26)27)10-16(9-13)32-7-6-28-19(31)29-18-3-1-2-12-4-5-15(30)11-17(12)18/h1-3,8-10,15,30H,4-7,11H2,(H2,28,29,31)
InChIKeyFLHZAJVSONDFGT-UHFFFAOYSA-N
XLogP4.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[2-(2-piperidin-1-ylphenoxy)ethyl]urea
CID 71168436
ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 143038403
1-[(4-fluorophenyl)methyl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 124636229
N-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 59666253
1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
CID 10477981
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
CID 59666305
[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 68749271
1-[(7-ethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 24959504
1-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 66685021
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea
CID 59731017
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-(4-methoxyphenyl)phenyl]urea
CID 59730985

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 10367070) is 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is O=C(NCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is FLHZAJVSONDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3/c22-20(23,24)13-8-14(21(25,26)27)10-16(9-13)32-7-6-28-19(31)29-18-3-1-2-12-4-5-15(30)11-17(12)18/h1-3,8-10,15,30H,4-7,11H2,(H2,28,29,31).
What are the key properties of 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 462.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 10367070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).