1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea

C18H14F3N3O2 — CID 10451213

IUPAC1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKeyJSTADUOTLJDMEX-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.46
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 10451213) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID10451213
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKeyJSTADUOTLJDMEX-UHFFFAOYSA-N
XLogP4.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265637
1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
3-1H-indol-4-yl-1-{[4-(trifluoromethoxy)phenyl]methyl}urea
CID 10066394
Grc-6211
CID 138393987
1-(7-(111C)methoxyquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 168275719
1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
CID 2371973
1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
1-(1-Benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(isoquinolin-5-yl)urea
CID 9867739
1-Isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
CID 10425327
1-(3-Ethyl-4-methoxyphenyl)-3-quinolin-4-ylurea;hydrochloride
CID 18475498
1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263541
1-[(4R)-8-fluoro-2,2-dipropyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263542

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 10451213) is 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea is O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is JSTADUOTLJDMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25).
What are the key properties of 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 361.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 10451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).