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

C24H21F3N2O — CID 71062758

IUPAC1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc3c(c2)CCCC3)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O/c25-24(26,27)21-10-3-4-11-22(21)29-23(30)28-20-9-5-8-18(15-20)19-13-12-16-6-1-2-7-17(16)14-19/h3-5,8-15H,1-2,6-7H2,(H2,28,29,30)
InChIKeyMKICJFIQNHHVFK-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.90
Rot. Bonds3

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

1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 71062758) has the molecular formula C24H21F3N2O and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID71062758
Molecular FormulaC24H21F3N2O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc3c(c2)CCCC3)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O/c25-24(26,27)21-10-3-4-11-22(21)29-23(30)28-20-9-5-8-18(15-20)19-13-12-16-6-1-2-7-17(16)14-19/h3-5,8-15H,1-2,6-7H2,(H2,28,29,30)
InChIKeyMKICJFIQNHHVFK-UHFFFAOYSA-N
XLogP6.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112978188
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 50939696
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 100561674
1-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43991972
N-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 97455780
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434346
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46388056
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 71062758) is 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2ccc3c(c2)CCCC3)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MKICJFIQNHHVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O/c25-24(26,27)21-10-3-4-11-22(21)29-23(30)28-20-9-5-8-18(15-20)19-13-12-16-6-1-2-7-17(16)14-19/h3-5,8-15H,1-2,6-7H2,(H2,28,29,30).
What are the key properties of 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 410.44 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71062758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).